XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 23-Mar-05 23:05:59 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/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_19.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7309.32 COOR>REMARK E-NOE_restraints: 26.2861 COOR>REMARK E-CDIH_restraints: 0.670084 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.574786E-02 COOR>REMARK RMS-CDIH_restraints: 0.488982 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 1 18 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:02:49 created by user: COOR>ATOM 1 HA ASP 1 1.377 0.079 -2.064 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.062 1.166 -1.294 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.172000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.667000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.877000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.034000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.250000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.731000 X-PLOR>evaluate ($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= 1045(MAXA= 36000) NBOND= 1059(MAXB= 36000) NTHETA= 1910(MAXT= 36000) NGRP= 71(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= 1693(MAXA= 36000) NBOND= 1491(MAXB= 36000) NTHETA= 2126(MAXT= 36000) NGRP= 287(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= 1045(MAXA= 36000) NBOND= 1059(MAXB= 36000) NTHETA= 1910(MAXT= 36000) NGRP= 71(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= 1693(MAXA= 36000) NBOND= 1491(MAXB= 36000) NTHETA= 2126(MAXT= 36000) NGRP= 287(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= 1045(MAXA= 36000) NBOND= 1059(MAXB= 36000) NTHETA= 1910(MAXT= 36000) NGRP= 71(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= 1693(MAXA= 36000) NBOND= 1491(MAXB= 36000) NTHETA= 2126(MAXT= 36000) NGRP= 287(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= 1045(MAXA= 36000) NBOND= 1059(MAXB= 36000) NTHETA= 1910(MAXT= 36000) NGRP= 71(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= 1693(MAXA= 36000) NBOND= 1491(MAXB= 36000) NTHETA= 2126(MAXT= 36000) NGRP= 287(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= 1099(MAXA= 36000) NBOND= 1095(MAXB= 36000) NTHETA= 1928(MAXT= 36000) NGRP= 89(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= 1747(MAXA= 36000) NBOND= 1527(MAXB= 36000) NTHETA= 2144(MAXT= 36000) NGRP= 305(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= 1327(MAXA= 36000) NBOND= 1247(MAXB= 36000) NTHETA= 2004(MAXT= 36000) NGRP= 165(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= 1975(MAXA= 36000) NBOND= 1679(MAXB= 36000) NTHETA= 2220(MAXT= 36000) NGRP= 381(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= 1450(MAXA= 36000) NBOND= 1329(MAXB= 36000) NTHETA= 2045(MAXT= 36000) NGRP= 206(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= 2098(MAXA= 36000) NBOND= 1761(MAXB= 36000) NTHETA= 2261(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1450(MAXA= 36000) NBOND= 1329(MAXB= 36000) NTHETA= 2045(MAXT= 36000) NGRP= 206(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= 2098(MAXA= 36000) NBOND= 1761(MAXB= 36000) NTHETA= 2261(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1450(MAXA= 36000) NBOND= 1329(MAXB= 36000) NTHETA= 2045(MAXT= 36000) NGRP= 206(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= 2098(MAXA= 36000) NBOND= 1761(MAXB= 36000) NTHETA= 2261(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1453(MAXA= 36000) NBOND= 1331(MAXB= 36000) NTHETA= 2046(MAXT= 36000) NGRP= 207(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= 2101(MAXA= 36000) NBOND= 1763(MAXB= 36000) NTHETA= 2262(MAXT= 36000) NGRP= 423(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= 1525(MAXA= 36000) NBOND= 1379(MAXB= 36000) NTHETA= 2070(MAXT= 36000) NGRP= 231(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= 2173(MAXA= 36000) NBOND= 1811(MAXB= 36000) NTHETA= 2286(MAXT= 36000) NGRP= 447(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1555(MAXA= 36000) NBOND= 1399(MAXB= 36000) NTHETA= 2080(MAXT= 36000) NGRP= 241(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= 2203(MAXA= 36000) NBOND= 1831(MAXB= 36000) NTHETA= 2296(MAXT= 36000) NGRP= 457(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= 1597(MAXA= 36000) NBOND= 1427(MAXB= 36000) NTHETA= 2094(MAXT= 36000) NGRP= 255(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= 2245(MAXA= 36000) NBOND= 1859(MAXB= 36000) NTHETA= 2310(MAXT= 36000) NGRP= 471(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= 1777(MAXA= 36000) NBOND= 1547(MAXB= 36000) NTHETA= 2154(MAXT= 36000) NGRP= 315(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= 2425(MAXA= 36000) NBOND= 1979(MAXB= 36000) NTHETA= 2370(MAXT= 36000) NGRP= 531(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= 1786(MAXA= 36000) NBOND= 1553(MAXB= 36000) NTHETA= 2157(MAXT= 36000) NGRP= 318(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= 2434(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 2373(MAXT= 36000) NGRP= 534(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= 1786(MAXA= 36000) NBOND= 1553(MAXB= 36000) NTHETA= 2157(MAXT= 36000) NGRP= 318(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= 2434(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 2373(MAXT= 36000) NGRP= 534(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= 1825(MAXA= 36000) NBOND= 1579(MAXB= 36000) NTHETA= 2170(MAXT= 36000) NGRP= 331(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= 2473(MAXA= 36000) NBOND= 2011(MAXB= 36000) NTHETA= 2386(MAXT= 36000) NGRP= 547(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= 1888(MAXA= 36000) NBOND= 1621(MAXB= 36000) NTHETA= 2191(MAXT= 36000) NGRP= 352(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= 2536(MAXA= 36000) NBOND= 2053(MAXB= 36000) NTHETA= 2407(MAXT= 36000) NGRP= 568(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= 2146(MAXA= 36000) NBOND= 1793(MAXB= 36000) NTHETA= 2277(MAXT= 36000) NGRP= 438(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= 2794(MAXA= 36000) NBOND= 2225(MAXB= 36000) NTHETA= 2493(MAXT= 36000) NGRP= 654(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= 2356(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 2347(MAXT= 36000) NGRP= 508(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= 3004(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 2563(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2356(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 2347(MAXT= 36000) NGRP= 508(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= 3004(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 2563(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2356(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 2347(MAXT= 36000) NGRP= 508(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= 3004(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 2563(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2356(MAXA= 36000) NBOND= 1933(MAXB= 36000) NTHETA= 2347(MAXT= 36000) NGRP= 508(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= 3004(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 2563(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2557(MAXA= 36000) NBOND= 2067(MAXB= 36000) NTHETA= 2414(MAXT= 36000) NGRP= 575(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= 3205(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 2630(MAXT= 36000) NGRP= 791(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 2716(MAXA= 36000) NBOND= 2173(MAXB= 36000) NTHETA= 2467(MAXT= 36000) NGRP= 628(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= 3364(MAXA= 36000) NBOND= 2605(MAXB= 36000) NTHETA= 2683(MAXT= 36000) NGRP= 844(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= 2824(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 2503(MAXT= 36000) NGRP= 664(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= 3472(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 2719(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3037(MAXA= 36000) NBOND= 2387(MAXB= 36000) NTHETA= 2574(MAXT= 36000) NGRP= 735(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3685(MAXA= 36000) NBOND= 2819(MAXB= 36000) NTHETA= 2790(MAXT= 36000) NGRP= 951(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3268(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 2651(MAXT= 36000) NGRP= 812(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= 3916(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 2867(MAXT= 36000) NGRP= 1028(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3949(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 2878(MAXT= 36000) NGRP= 1039(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3949(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 2878(MAXT= 36000) NGRP= 1039(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= 3436(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 2707(MAXT= 36000) NGRP= 868(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= 4084(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 2923(MAXT= 36000) NGRP= 1084(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= 3586(MAXA= 36000) NBOND= 2753(MAXB= 36000) NTHETA= 2757(MAXT= 36000) NGRP= 918(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= 4234(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 2973(MAXT= 36000) NGRP= 1134(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3838(MAXA= 36000) NBOND= 2921(MAXB= 36000) NTHETA= 2841(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4486(MAXA= 36000) NBOND= 3353(MAXB= 36000) NTHETA= 3057(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(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= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(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= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(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= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(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= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(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= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(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= 4057(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 2914(MAXT= 36000) NGRP= 1075(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= 4705(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 1291(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= 4276(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 2987(MAXT= 36000) NGRP= 1148(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= 4924(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 3203(MAXT= 36000) NGRP= 1364(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4483(MAXA= 36000) NBOND= 3351(MAXB= 36000) NTHETA= 3056(MAXT= 36000) NGRP= 1217(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= 5131(MAXA= 36000) NBOND= 3783(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 1433(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= 4498(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3061(MAXT= 36000) NGRP= 1222(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 3277(MAXT= 36000) NGRP= 1438(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= 4519(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 1229(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= 5167(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 1445(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= 4519(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 1229(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= 5167(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 1445(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= 4519(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 1229(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= 5167(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 1445(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= 4519(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 1229(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= 5167(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 1445(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= 4531(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 3072(MAXT= 36000) NGRP= 1233(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= 5179(MAXA= 36000) NBOND= 3815(MAXB= 36000) NTHETA= 3288(MAXT= 36000) NGRP= 1449(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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= 5188(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 1452(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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= 5188(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 1452(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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= 5188(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 1452(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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= 5188(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 1452(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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= 5188(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 1452(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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= 5188(MAXA= 36000) NBOND= 3821(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 1452(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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= 4540(MAXA= 36000) NBOND= 3389(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 1236(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 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 0 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 0 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 0 atoms have been selected out of 4540 %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 4540 SELRPN: 0 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 0 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 0 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 0 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 2 atoms have been selected out of 4540 %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 4540 SELRPN: 2 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 1 atoms have been selected out of 4540 %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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 3 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 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 4540 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4540 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4540 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4540 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3498 atoms have been selected out of 4540 SELRPN: 3498 atoms have been selected out of 4540 SELRPN: 3498 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4540 SELRPN: 1042 atoms have been selected out of 4540 SELRPN: 1042 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10494 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9313 exclusions, 2702 interactions(1-4) and 6611 GB exclusions NBONDS: found 403598 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8244.481 grad(E)=16.573 E(BOND)=217.029 E(ANGL)=234.386 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1207.451 E(ELEC)=-10472.748 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8333.333 grad(E)=15.403 E(BOND)=221.481 E(ANGL)=241.099 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1198.531 E(ELEC)=-10563.845 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-8469.704 grad(E)=14.968 E(BOND)=309.075 E(ANGL)=367.504 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1168.739 E(ELEC)=-10884.423 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8644.694 grad(E)=13.999 E(BOND)=434.831 E(ANGL)=290.361 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1147.731 E(ELEC)=-11087.018 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8724.157 grad(E)=14.345 E(BOND)=681.623 E(ANGL)=242.704 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1124.249 E(ELEC)=-11342.134 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8987.950 grad(E)=13.979 E(BOND)=728.970 E(ANGL)=246.843 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1128.518 E(ELEC)=-11661.681 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9138.504 grad(E)=15.707 E(BOND)=1052.712 E(ANGL)=274.876 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1152.996 E(ELEC)=-12188.489 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9499.353 grad(E)=18.194 E(BOND)=878.349 E(ANGL)=341.491 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1232.525 E(ELEC)=-12521.119 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9505.546 grad(E)=17.234 E(BOND)=880.844 E(ANGL)=308.835 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1219.427 E(ELEC)=-12484.053 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-9885.700 grad(E)=15.677 E(BOND)=824.536 E(ANGL)=312.661 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1279.423 E(ELEC)=-12871.721 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9887.889 grad(E)=15.343 E(BOND)=819.612 E(ANGL)=295.750 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1273.180 E(ELEC)=-12845.831 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10034.858 grad(E)=14.347 E(BOND)=570.840 E(ANGL)=273.765 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1267.487 E(ELEC)=-12716.351 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10039.087 grad(E)=13.936 E(BOND)=595.971 E(ANGL)=262.613 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1267.976 E(ELEC)=-12735.048 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10109.193 grad(E)=13.508 E(BOND)=509.084 E(ANGL)=247.097 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1266.561 E(ELEC)=-12701.337 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10121.506 grad(E)=13.773 E(BOND)=469.221 E(ANGL)=253.849 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1266.070 E(ELEC)=-12680.047 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10180.817 grad(E)=13.992 E(BOND)=407.775 E(ANGL)=323.766 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1250.242 E(ELEC)=-12732.000 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10181.183 grad(E)=13.878 E(BOND)=411.284 E(ANGL)=315.088 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1251.270 E(ELEC)=-12728.226 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10279.980 grad(E)=13.685 E(BOND)=371.988 E(ANGL)=301.456 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1240.808 E(ELEC)=-12763.633 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10358.467 grad(E)=14.419 E(BOND)=383.825 E(ANGL)=288.265 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1230.946 E(ELEC)=-12830.904 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10574.740 grad(E)=14.283 E(BOND)=511.552 E(ANGL)=270.427 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1193.978 E(ELEC)=-13120.098 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10585.588 grad(E)=14.750 E(BOND)=575.399 E(ANGL)=282.960 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1188.243 E(ELEC)=-13201.591 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 403983 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0008 ----------------------- | Etotal =-10454.475 grad(E)=18.365 E(BOND)=1010.175 E(ANGL)=422.206 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1146.646 E(ELEC)=-13602.902 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10674.258 grad(E)=13.531 E(BOND)=696.182 E(ANGL)=250.933 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1167.893 E(ELEC)=-13358.666 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10708.048 grad(E)=13.405 E(BOND)=644.864 E(ANGL)=249.181 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1165.858 E(ELEC)=-13337.352 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-10752.695 grad(E)=13.683 E(BOND)=539.660 E(ANGL)=250.700 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1160.927 E(ELEC)=-13273.383 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-10781.675 grad(E)=14.936 E(BOND)=509.409 E(ANGL)=344.223 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1171.099 E(ELEC)=-13375.807 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-10801.732 grad(E)=13.790 E(BOND)=514.646 E(ANGL)=284.958 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1166.164 E(ELEC)=-13336.901 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10871.395 grad(E)=13.669 E(BOND)=494.094 E(ANGL)=288.074 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1181.735 E(ELEC)=-13404.699 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10886.191 grad(E)=13.959 E(BOND)=504.649 E(ANGL)=297.947 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1197.712 E(ELEC)=-13455.900 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10913.335 grad(E)=14.817 E(BOND)=463.477 E(ANGL)=269.596 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1211.388 E(ELEC)=-13427.198 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10935.882 grad(E)=13.613 E(BOND)=475.322 E(ANGL)=253.069 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1205.248 E(ELEC)=-13438.921 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10986.970 grad(E)=13.392 E(BOND)=497.849 E(ANGL)=251.635 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1211.184 E(ELEC)=-13517.040 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-11035.582 grad(E)=13.777 E(BOND)=611.662 E(ANGL)=272.760 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1233.364 E(ELEC)=-13722.769 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-11092.506 grad(E)=14.343 E(BOND)=709.973 E(ANGL)=267.163 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1288.851 E(ELEC)=-13927.894 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11103.476 grad(E)=13.813 E(BOND)=665.484 E(ANGL)=257.963 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1267.575 E(ELEC)=-13863.898 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11181.533 grad(E)=13.686 E(BOND)=599.900 E(ANGL)=263.736 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1308.173 E(ELEC)=-13922.741 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11181.536 grad(E)=13.694 E(BOND)=599.707 E(ANGL)=264.013 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1308.499 E(ELEC)=-13923.156 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11242.679 grad(E)=13.463 E(BOND)=533.787 E(ANGL)=268.133 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1337.755 E(ELEC)=-13951.755 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11242.865 grad(E)=13.496 E(BOND)=531.389 E(ANGL)=270.035 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1339.708 E(ELEC)=-13953.398 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 404583 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11292.181 grad(E)=13.433 E(BOND)=472.274 E(ANGL)=256.747 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1332.982 E(ELEC)=-13923.584 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- 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 4540 X-PLOR> vector do (refx=x) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1698 atoms have been selected out of 4540 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4540 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4540 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4540 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4540 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4540 SELRPN: 0 atoms have been selected out of 4540 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13620 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9313 exclusions, 2702 interactions(1-4) and 6611 GB exclusions NBONDS: found 404583 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 =-11292.181 grad(E)=13.433 E(BOND)=472.274 E(ANGL)=256.747 | | E(DIHE)=482.699 E(IMPR)=59.746 E(VDW )=1332.982 E(ELEC)=-13923.584 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11305.450 grad(E)=13.106 E(BOND)=462.668 E(ANGL)=255.848 | | E(DIHE)=482.655 E(IMPR)=59.689 E(VDW )=1331.466 E(ELEC)=-13924.641 | | E(HARM)=0.001 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=26.207 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11410.084 grad(E)=10.262 E(BOND)=389.635 E(ANGL)=248.785 | | E(DIHE)=482.264 E(IMPR)=59.219 E(VDW )=1318.060 E(ELEC)=-13934.154 | | E(HARM)=0.055 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=25.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11567.152 grad(E)=6.293 E(BOND)=322.533 E(ANGL)=238.477 | | E(DIHE)=480.932 E(IMPR)=58.220 E(VDW )=1275.089 E(ELEC)=-13966.814 | | E(HARM)=0.921 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11615.041 grad(E)=5.106 E(BOND)=303.975 E(ANGL)=228.653 | | E(DIHE)=480.172 E(IMPR)=103.695 E(VDW )=1235.059 E(ELEC)=-13988.646 | | E(HARM)=1.444 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=20.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0020 ----------------------- | Etotal =-10307.629 grad(E)=34.014 E(BOND)=1854.040 E(ANGL)=389.799 | | E(DIHE)=473.670 E(IMPR)=107.240 E(VDW )=1015.156 E(ELEC)=-14182.524 | | E(HARM)=27.074 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.545 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-11662.279 grad(E)=6.810 E(BOND)=343.729 E(ANGL)=224.568 | | E(DIHE)=479.116 E(IMPR)=103.309 E(VDW )=1185.952 E(ELEC)=-14019.054 | | E(HARM)=2.953 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=16.670 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-11849.562 grad(E)=5.098 E(BOND)=351.121 E(ANGL)=188.840 | | E(DIHE)=476.676 E(IMPR)=94.410 E(VDW )=1096.104 E(ELEC)=-14076.444 | | E(HARM)=8.525 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=10.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-11871.258 grad(E)=6.639 E(BOND)=388.061 E(ANGL)=189.180 | | E(DIHE)=475.534 E(IMPR)=94.813 E(VDW )=1062.941 E(ELEC)=-14103.741 | | E(HARM)=12.724 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-11946.958 grad(E)=8.692 E(BOND)=456.693 E(ANGL)=212.309 | | E(DIHE)=471.446 E(IMPR)=93.430 E(VDW )=984.777 E(ELEC)=-14200.790 | | E(HARM)=29.032 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-11990.992 grad(E)=5.192 E(BOND)=374.879 E(ANGL)=194.373 | | E(DIHE)=472.935 E(IMPR)=92.383 E(VDW )=1010.197 E(ELEC)=-14164.433 | | E(HARM)=21.795 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12063.708 grad(E)=4.597 E(BOND)=354.918 E(ANGL)=193.086 | | E(DIHE)=471.451 E(IMPR)=92.956 E(VDW )=983.802 E(ELEC)=-14194.631 | | E(HARM)=28.711 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=5.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12064.067 grad(E)=4.278 E(BOND)=351.948 E(ANGL)=192.589 | | E(DIHE)=471.545 E(IMPR)=92.849 E(VDW )=985.416 E(ELEC)=-14192.661 | | E(HARM)=28.203 E(CDIH)=0.798 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12135.143 grad(E)=3.041 E(BOND)=320.704 E(ANGL)=189.160 | | E(DIHE)=470.424 E(IMPR)=92.120 E(VDW )=963.670 E(ELEC)=-14213.335 | | E(HARM)=36.373 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=5.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 404620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12149.728 grad(E)=4.297 E(BOND)=324.003 E(ANGL)=192.759 | | E(DIHE)=469.671 E(IMPR)=92.643 E(VDW )=950.162 E(ELEC)=-14227.803 | | E(HARM)=43.166 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-12190.345 grad(E)=6.300 E(BOND)=344.266 E(ANGL)=205.820 | | E(DIHE)=467.451 E(IMPR)=102.871 E(VDW )=917.299 E(ELEC)=-14299.148 | | E(HARM)=64.973 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=5.509 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-12205.888 grad(E)=3.892 E(BOND)=314.981 E(ANGL)=196.766 | | E(DIHE)=468.182 E(IMPR)=98.978 E(VDW )=927.425 E(ELEC)=-14274.787 | | E(HARM)=56.776 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=5.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-12269.964 grad(E)=2.804 E(BOND)=303.678 E(ANGL)=191.371 | | E(DIHE)=467.370 E(IMPR)=100.308 E(VDW )=912.619 E(ELEC)=-14318.244 | | E(HARM)=66.997 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-12281.074 grad(E)=3.892 E(BOND)=317.884 E(ANGL)=192.630 | | E(DIHE)=466.892 E(IMPR)=101.617 E(VDW )=904.611 E(ELEC)=-14345.173 | | E(HARM)=74.247 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-12336.669 grad(E)=4.724 E(BOND)=337.964 E(ANGL)=180.742 | | E(DIHE)=466.355 E(IMPR)=102.964 E(VDW )=890.718 E(ELEC)=-14416.198 | | E(HARM)=94.029 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=6.318 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-12340.535 grad(E)=3.664 E(BOND)=323.066 E(ANGL)=180.092 | | E(DIHE)=466.442 E(IMPR)=102.530 E(VDW )=893.014 E(ELEC)=-14401.798 | | E(HARM)=89.573 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=6.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12390.746 grad(E)=3.313 E(BOND)=339.673 E(ANGL)=181.457 | | E(DIHE)=465.819 E(IMPR)=101.895 E(VDW )=886.994 E(ELEC)=-14479.671 | | E(HARM)=105.503 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12390.848 grad(E)=3.167 E(BOND)=337.318 E(ANGL)=180.961 | | E(DIHE)=465.845 E(IMPR)=101.899 E(VDW )=887.179 E(ELEC)=-14476.321 | | E(HARM)=104.750 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12431.252 grad(E)=3.107 E(BOND)=341.692 E(ANGL)=171.464 | | E(DIHE)=465.211 E(IMPR)=98.683 E(VDW )=888.921 E(ELEC)=-14520.919 | | E(HARM)=114.937 E(CDIH)=0.285 E(NCS )=0.000 E(NOE )=8.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12431.398 grad(E)=3.300 E(BOND)=343.827 E(ANGL)=171.266 | | E(DIHE)=465.172 E(IMPR)=98.508 E(VDW )=889.095 E(ELEC)=-14523.770 | | E(HARM)=115.650 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12471.925 grad(E)=3.191 E(BOND)=342.950 E(ANGL)=166.707 | | E(DIHE)=464.532 E(IMPR)=97.383 E(VDW )=892.001 E(ELEC)=-14574.800 | | E(HARM)=129.451 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=9.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12471.926 grad(E)=3.174 E(BOND)=342.781 E(ANGL)=166.695 | | E(DIHE)=464.536 E(IMPR)=97.387 E(VDW )=891.978 E(ELEC)=-14574.515 | | E(HARM)=129.367 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=9.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12513.237 grad(E)=2.733 E(BOND)=341.602 E(ANGL)=164.579 | | E(DIHE)=463.908 E(IMPR)=94.800 E(VDW )=893.244 E(ELEC)=-14625.994 | | E(HARM)=144.770 E(CDIH)=0.282 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-12513.896 grad(E)=3.056 E(BOND)=345.210 E(ANGL)=165.321 | | E(DIHE)=463.823 E(IMPR)=94.489 E(VDW )=893.592 E(ELEC)=-14633.367 | | E(HARM)=147.151 E(CDIH)=0.281 E(NCS )=0.000 E(NOE )=9.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12549.659 grad(E)=3.226 E(BOND)=334.950 E(ANGL)=167.571 | | E(DIHE)=462.814 E(IMPR)=92.832 E(VDW )=896.548 E(ELEC)=-14679.544 | | E(HARM)=165.785 E(CDIH)=0.187 E(NCS )=0.000 E(NOE )=9.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12549.860 grad(E)=3.004 E(BOND)=333.627 E(ANGL)=166.951 | | E(DIHE)=462.882 E(IMPR)=92.926 E(VDW )=896.269 E(ELEC)=-14676.328 | | E(HARM)=164.404 E(CDIH)=0.192 E(NCS )=0.000 E(NOE )=9.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 404878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12578.851 grad(E)=3.185 E(BOND)=330.603 E(ANGL)=173.201 | | E(DIHE)=462.275 E(IMPR)=92.815 E(VDW )=900.459 E(ELEC)=-14730.066 | | E(HARM)=183.385 E(CDIH)=0.150 E(NCS )=0.000 E(NOE )=8.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-12579.601 grad(E)=2.736 E(BOND)=327.337 E(ANGL)=171.632 | | E(DIHE)=462.355 E(IMPR)=92.791 E(VDW )=899.760 E(ELEC)=-14722.696 | | E(HARM)=180.645 E(CDIH)=0.144 E(NCS )=0.000 E(NOE )=8.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12611.047 grad(E)=2.255 E(BOND)=323.997 E(ANGL)=173.173 | | E(DIHE)=461.461 E(IMPR)=92.079 E(VDW )=903.686 E(ELEC)=-14767.184 | | E(HARM)=193.793 E(CDIH)=0.186 E(NCS )=0.000 E(NOE )=7.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-12612.974 grad(E)=2.835 E(BOND)=328.815 E(ANGL)=175.172 | | E(DIHE)=461.182 E(IMPR)=91.941 E(VDW )=905.148 E(ELEC)=-14781.262 | | E(HARM)=198.220 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=7.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12644.254 grad(E)=3.072 E(BOND)=336.292 E(ANGL)=176.610 | | E(DIHE)=459.745 E(IMPR)=91.899 E(VDW )=912.941 E(ELEC)=-14845.122 | | E(HARM)=215.866 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=7.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12644.381 grad(E)=2.883 E(BOND)=334.341 E(ANGL)=176.198 | | E(DIHE)=459.829 E(IMPR)=91.882 E(VDW )=912.424 E(ELEC)=-14841.304 | | E(HARM)=214.745 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=7.106 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12680.775 grad(E)=2.486 E(BOND)=340.337 E(ANGL)=173.220 | | E(DIHE)=458.961 E(IMPR)=90.270 E(VDW )=922.096 E(ELEC)=-14902.666 | | E(HARM)=229.439 E(CDIH)=0.292 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12681.729 grad(E)=2.914 E(BOND)=345.730 E(ANGL)=173.863 | | E(DIHE)=458.795 E(IMPR)=90.012 E(VDW )=924.106 E(ELEC)=-14914.373 | | E(HARM)=232.479 E(CDIH)=0.296 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12716.851 grad(E)=3.021 E(BOND)=354.474 E(ANGL)=175.336 | | E(DIHE)=457.247 E(IMPR)=87.455 E(VDW )=938.908 E(ELEC)=-14989.164 | | E(HARM)=249.789 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=8.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13620 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12966.640 grad(E)=3.044 E(BOND)=354.474 E(ANGL)=175.336 | | E(DIHE)=457.247 E(IMPR)=87.455 E(VDW )=938.908 E(ELEC)=-14989.164 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=8.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12975.206 grad(E)=2.241 E(BOND)=347.131 E(ANGL)=173.301 | | E(DIHE)=457.223 E(IMPR)=87.599 E(VDW )=938.793 E(ELEC)=-14988.233 | | E(HARM)=0.006 E(CDIH)=0.380 E(NCS )=0.000 E(NOE )=8.594 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12984.083 grad(E)=1.933 E(BOND)=339.922 E(ANGL)=169.423 | | E(DIHE)=457.168 E(IMPR)=87.974 E(VDW )=938.537 E(ELEC)=-14985.918 | | E(HARM)=0.071 E(CDIH)=0.218 E(NCS )=0.000 E(NOE )=8.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12995.468 grad(E)=1.438 E(BOND)=333.008 E(ANGL)=165.976 | | E(DIHE)=456.979 E(IMPR)=88.135 E(VDW )=938.471 E(ELEC)=-14986.890 | | E(HARM)=0.139 E(CDIH)=0.227 E(NCS )=0.000 E(NOE )=8.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13002.431 grad(E)=2.098 E(BOND)=330.735 E(ANGL)=162.354 | | E(DIHE)=456.681 E(IMPR)=88.458 E(VDW )=938.475 E(ELEC)=-14988.451 | | E(HARM)=0.372 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=8.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13021.714 grad(E)=2.217 E(BOND)=325.833 E(ANGL)=161.670 | | E(DIHE)=456.376 E(IMPR)=88.317 E(VDW )=939.867 E(ELEC)=-15003.651 | | E(HARM)=1.124 E(CDIH)=0.149 E(NCS )=0.000 E(NOE )=8.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13021.771 grad(E)=2.339 E(BOND)=326.299 E(ANGL)=161.856 | | E(DIHE)=456.359 E(IMPR)=88.322 E(VDW )=939.962 E(ELEC)=-15004.525 | | E(HARM)=1.185 E(CDIH)=0.151 E(NCS )=0.000 E(NOE )=8.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13045.069 grad(E)=1.971 E(BOND)=323.634 E(ANGL)=162.286 | | E(DIHE)=455.556 E(IMPR)=88.888 E(VDW )=941.371 E(ELEC)=-15028.653 | | E(HARM)=2.659 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=8.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13046.067 grad(E)=2.396 E(BOND)=326.171 E(ANGL)=163.662 | | E(DIHE)=455.362 E(IMPR)=89.130 E(VDW )=941.842 E(ELEC)=-15034.790 | | E(HARM)=3.165 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=8.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13070.356 grad(E)=2.432 E(BOND)=333.083 E(ANGL)=170.530 | | E(DIHE)=454.256 E(IMPR)=90.300 E(VDW )=945.530 E(ELEC)=-15079.788 | | E(HARM)=6.356 E(CDIH)=0.161 E(NCS )=0.000 E(NOE )=9.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13070.356 grad(E)=2.432 E(BOND)=333.080 E(ANGL)=170.528 | | E(DIHE)=454.256 E(IMPR)=90.300 E(VDW )=945.529 E(ELEC)=-15079.781 | | E(HARM)=6.356 E(CDIH)=0.161 E(NCS )=0.000 E(NOE )=9.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13094.222 grad(E)=2.481 E(BOND)=346.504 E(ANGL)=176.185 | | E(DIHE)=453.369 E(IMPR)=91.987 E(VDW )=952.853 E(ELEC)=-15135.325 | | E(HARM)=10.862 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=9.077 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13094.230 grad(E)=2.436 E(BOND)=345.925 E(ANGL)=176.015 | | E(DIHE)=453.383 E(IMPR)=91.952 E(VDW )=952.712 E(ELEC)=-15134.324 | | E(HARM)=10.767 E(CDIH)=0.260 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13120.290 grad(E)=2.297 E(BOND)=353.605 E(ANGL)=178.685 | | E(DIHE)=452.355 E(IMPR)=93.049 E(VDW )=961.585 E(ELEC)=-15185.217 | | E(HARM)=16.564 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=8.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13120.515 grad(E)=2.519 E(BOND)=356.237 E(ANGL)=179.369 | | E(DIHE)=452.257 E(IMPR)=93.176 E(VDW )=962.540 E(ELEC)=-15190.421 | | E(HARM)=17.250 E(CDIH)=0.369 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13149.846 grad(E)=2.472 E(BOND)=359.823 E(ANGL)=180.751 | | E(DIHE)=451.555 E(IMPR)=93.921 E(VDW )=972.933 E(ELEC)=-15242.589 | | E(HARM)=25.297 E(CDIH)=0.283 E(NCS )=0.000 E(NOE )=8.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13150.249 grad(E)=2.779 E(BOND)=362.779 E(ANGL)=181.633 | | E(DIHE)=451.467 E(IMPR)=94.045 E(VDW )=974.384 E(ELEC)=-15249.493 | | E(HARM)=26.518 E(CDIH)=0.287 E(NCS )=0.000 E(NOE )=8.132 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13184.435 grad(E)=2.444 E(BOND)=357.965 E(ANGL)=184.549 | | E(DIHE)=450.794 E(IMPR)=94.227 E(VDW )=986.013 E(ELEC)=-15304.193 | | E(HARM)=37.918 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=7.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13185.196 grad(E)=2.828 E(BOND)=360.801 E(ANGL)=186.057 | | E(DIHE)=450.678 E(IMPR)=94.313 E(VDW )=988.169 E(ELEC)=-15313.746 | | E(HARM)=40.178 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=7.722 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13217.676 grad(E)=2.969 E(BOND)=350.268 E(ANGL)=188.285 | | E(DIHE)=449.358 E(IMPR)=94.489 E(VDW )=1003.750 E(ELEC)=-15369.168 | | E(HARM)=56.956 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=7.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13217.842 grad(E)=2.767 E(BOND)=349.214 E(ANGL)=187.761 | | E(DIHE)=449.445 E(IMPR)=94.454 E(VDW )=1002.656 E(ELEC)=-15365.448 | | E(HARM)=55.720 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=7.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13248.197 grad(E)=2.816 E(BOND)=342.830 E(ANGL)=184.690 | | E(DIHE)=448.567 E(IMPR)=93.974 E(VDW )=1017.893 E(ELEC)=-15417.485 | | E(HARM)=72.728 E(CDIH)=0.424 E(NCS )=0.000 E(NOE )=8.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13248.223 grad(E)=2.735 E(BOND)=342.325 E(ANGL)=184.645 | | E(DIHE)=448.592 E(IMPR)=93.980 E(VDW )=1017.440 E(ELEC)=-15415.995 | | E(HARM)=72.202 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=8.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 405668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13281.057 grad(E)=2.459 E(BOND)=341.790 E(ANGL)=179.237 | | E(DIHE)=448.144 E(IMPR)=93.100 E(VDW )=1032.002 E(ELEC)=-15474.125 | | E(HARM)=90.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=8.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13281.420 grad(E)=2.723 E(BOND)=344.198 E(ANGL)=179.270 | | E(DIHE)=448.095 E(IMPR)=93.035 E(VDW )=1033.785 E(ELEC)=-15480.959 | | E(HARM)=92.262 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=8.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13309.418 grad(E)=2.934 E(BOND)=354.022 E(ANGL)=176.826 | | E(DIHE)=447.544 E(IMPR)=91.271 E(VDW )=1047.953 E(ELEC)=-15550.040 | | E(HARM)=113.985 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=8.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13310.023 grad(E)=2.539 E(BOND)=349.753 E(ANGL)=176.292 | | E(DIHE)=447.611 E(IMPR)=91.459 E(VDW )=1046.058 E(ELEC)=-15541.199 | | E(HARM)=111.035 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=8.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13336.208 grad(E)=2.321 E(BOND)=359.442 E(ANGL)=173.625 | | E(DIHE)=447.222 E(IMPR)=90.517 E(VDW )=1056.160 E(ELEC)=-15599.985 | | E(HARM)=127.800 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=8.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13336.283 grad(E)=2.447 E(BOND)=361.060 E(ANGL)=173.708 | | E(DIHE)=447.200 E(IMPR)=90.476 E(VDW )=1056.760 E(ELEC)=-15603.325 | | E(HARM)=128.803 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=8.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13357.505 grad(E)=2.636 E(BOND)=371.995 E(ANGL)=172.443 | | E(DIHE)=446.637 E(IMPR)=88.268 E(VDW )=1066.484 E(ELEC)=-15658.546 | | E(HARM)=145.711 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=8.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13357.873 grad(E)=2.316 E(BOND)=368.601 E(ANGL)=172.140 | | E(DIHE)=446.700 E(IMPR)=88.496 E(VDW )=1065.311 E(ELEC)=-15652.157 | | E(HARM)=143.669 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13382.579 grad(E)=1.999 E(BOND)=366.180 E(ANGL)=170.654 | | E(DIHE)=446.318 E(IMPR)=86.592 E(VDW )=1071.762 E(ELEC)=-15690.667 | | E(HARM)=156.805 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=9.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-13384.696 grad(E)=2.625 E(BOND)=370.553 E(ANGL)=171.597 | | E(DIHE)=446.174 E(IMPR)=85.965 E(VDW )=1074.489 E(ELEC)=-15705.829 | | E(HARM)=162.274 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=9.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13412.006 grad(E)=2.180 E(BOND)=361.708 E(ANGL)=170.063 | | E(DIHE)=445.529 E(IMPR)=84.202 E(VDW )=1085.795 E(ELEC)=-15753.046 | | E(HARM)=181.762 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=11.280 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13412.014 grad(E)=2.216 E(BOND)=361.874 E(ANGL)=170.130 | | E(DIHE)=445.518 E(IMPR)=84.180 E(VDW )=1086.004 E(ELEC)=-15753.859 | | E(HARM)=182.115 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=11.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13428.646 grad(E)=2.395 E(BOND)=355.386 E(ANGL)=168.578 | | E(DIHE)=445.208 E(IMPR)=83.964 E(VDW )=1093.597 E(ELEC)=-15784.231 | | E(HARM)=196.118 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=12.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13428.986 grad(E)=2.083 E(BOND)=354.273 E(ANGL)=168.444 | | E(DIHE)=445.246 E(IMPR)=83.969 E(VDW )=1092.600 E(ELEC)=-15780.442 | | E(HARM)=194.312 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=12.067 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13447.563 grad(E)=1.792 E(BOND)=352.337 E(ANGL)=168.568 | | E(DIHE)=444.538 E(IMPR)=83.871 E(VDW )=1096.458 E(ELEC)=-15810.243 | | E(HARM)=204.513 E(CDIH)=0.470 E(NCS )=0.000 E(NOE )=11.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13448.666 grad(E)=2.251 E(BOND)=355.351 E(ANGL)=169.341 | | E(DIHE)=444.322 E(IMPR)=83.886 E(VDW )=1097.781 E(ELEC)=-15819.553 | | E(HARM)=207.835 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=11.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13469.716 grad(E)=2.021 E(BOND)=359.612 E(ANGL)=171.199 | | E(DIHE)=443.415 E(IMPR)=84.858 E(VDW )=1101.845 E(ELEC)=-15863.183 | | E(HARM)=221.252 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=10.864 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4540 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4540 atoms have been selected out of 4540 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1698 atoms have been selected out of 4540 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36785 -2.17252 1.34311 velocity [A/ps] : -0.01412 0.00965 -0.02114 ang. mom. [amu A/ps] :-223833.31670-202233.27505 -46886.58942 kin. ener. [Kcal/mol] : 0.20058 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36785 -2.17252 1.34311 velocity [A/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)=-12351.677 E(kin)=1339.291 temperature=98.967 | | Etotal =-13690.968 grad(E)=2.128 E(BOND)=359.612 E(ANGL)=171.199 | | E(DIHE)=443.415 E(IMPR)=84.858 E(VDW )=1101.845 E(ELEC)=-15863.183 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=10.864 | | 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 406579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11135.767 E(kin)=1173.268 temperature=86.698 | | Etotal =-12309.035 grad(E)=16.095 E(BOND)=760.985 E(ANGL)=428.021 | | E(DIHE)=442.294 E(IMPR)=99.678 E(VDW )=1073.684 E(ELEC)=-15568.233 | | E(HARM)=441.085 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=12.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11592.606 E(kin)=1157.249 temperature=85.515 | | Etotal =-12749.854 grad(E)=12.913 E(BOND)=604.437 E(ANGL)=346.925 | | E(DIHE)=442.553 E(IMPR)=93.088 E(VDW )=1138.672 E(ELEC)=-15729.471 | | E(HARM)=340.872 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=12.189 | | 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)=387.577 E(kin)=142.335 temperature=10.518 | | Etotal =320.173 grad(E)=2.417 E(BOND)=79.539 E(ANGL)=62.274 | | E(DIHE)=1.921 E(IMPR)=4.204 E(VDW )=40.326 E(ELEC)=111.856 | | E(HARM)=153.165 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11312.615 E(kin)=1367.788 temperature=101.072 | | Etotal =-12680.403 grad(E)=14.843 E(BOND)=599.954 E(ANGL)=430.087 | | E(DIHE)=439.766 E(IMPR)=100.794 E(VDW )=1171.941 E(ELEC)=-15856.460 | | E(HARM)=416.580 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=15.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11205.881 E(kin)=1389.649 temperature=102.688 | | Etotal =-12595.530 grad(E)=13.993 E(BOND)=633.613 E(ANGL)=385.147 | | E(DIHE)=439.915 E(IMPR)=101.852 E(VDW )=1113.890 E(ELEC)=-15734.934 | | E(HARM)=450.026 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=14.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.930 E(kin)=107.147 temperature=7.918 | | Etotal =121.512 grad(E)=1.854 E(BOND)=78.278 E(ANGL)=55.773 | | E(DIHE)=1.533 E(IMPR)=2.156 E(VDW )=30.966 E(ELEC)=95.379 | | E(HARM)=21.210 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=1.318 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11399.243 E(kin)=1273.449 temperature=94.101 | | Etotal =-12672.692 grad(E)=13.453 E(BOND)=619.025 E(ANGL)=366.036 | | E(DIHE)=441.234 E(IMPR)=97.470 E(VDW )=1126.281 E(ELEC)=-15732.203 | | E(HARM)=395.449 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=13.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=338.344 E(kin)=171.384 temperature=12.664 | | Etotal =254.149 grad(E)=2.221 E(BOND)=80.248 E(ANGL)=62.125 | | E(DIHE)=2.182 E(IMPR)=5.510 E(VDW )=38.028 E(ELEC)=103.981 | | E(HARM)=122.202 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=1.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 406852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11295.929 E(kin)=1432.654 temperature=105.866 | | Etotal =-12728.583 grad(E)=12.753 E(BOND)=612.918 E(ANGL)=334.035 | | E(DIHE)=445.627 E(IMPR)=101.191 E(VDW )=1087.230 E(ELEC)=-15753.143 | | E(HARM)=428.268 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=13.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11308.580 E(kin)=1352.714 temperature=99.958 | | Etotal =-12661.294 grad(E)=13.663 E(BOND)=623.521 E(ANGL)=380.433 | | E(DIHE)=441.877 E(IMPR)=100.560 E(VDW )=1144.815 E(ELEC)=-15782.798 | | E(HARM)=414.262 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=15.084 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.134 E(kin)=85.551 temperature=6.322 | | Etotal =82.052 grad(E)=1.421 E(BOND)=64.856 E(ANGL)=37.798 | | E(DIHE)=3.193 E(IMPR)=1.220 E(VDW )=26.381 E(ELEC)=32.863 | | E(HARM)=12.303 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=0.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11369.022 E(kin)=1299.871 temperature=96.054 | | Etotal =-12668.893 grad(E)=13.523 E(BOND)=620.523 E(ANGL)=370.835 | | E(DIHE)=441.448 E(IMPR)=98.500 E(VDW )=1132.459 E(ELEC)=-15749.068 | | E(HARM)=401.720 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=13.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=279.663 E(kin)=153.027 temperature=11.308 | | Etotal =212.919 grad(E)=1.993 E(BOND)=75.497 E(ANGL)=55.636 | | E(DIHE)=2.581 E(IMPR)=4.781 E(VDW )=35.671 E(ELEC)=90.204 | | E(HARM)=100.422 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=1.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 406900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11391.847 E(kin)=1282.745 temperature=94.788 | | Etotal =-12674.592 grad(E)=14.100 E(BOND)=643.582 E(ANGL)=383.502 | | E(DIHE)=442.838 E(IMPR)=96.211 E(VDW )=1130.869 E(ELEC)=-15803.648 | | E(HARM)=420.459 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=9.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11359.285 E(kin)=1367.225 temperature=101.031 | | Etotal =-12726.510 grad(E)=13.576 E(BOND)=606.655 E(ANGL)=369.707 | | E(DIHE)=446.229 E(IMPR)=101.395 E(VDW )=1110.807 E(ELEC)=-15785.774 | | E(HARM)=411.369 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=12.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.265 E(kin)=60.836 temperature=4.495 | | Etotal =57.144 grad(E)=0.830 E(BOND)=52.384 E(ANGL)=23.974 | | E(DIHE)=1.248 E(IMPR)=3.028 E(VDW )=17.474 E(ELEC)=31.804 | | E(HARM)=6.808 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11366.588 E(kin)=1316.709 temperature=97.298 | | Etotal =-12683.297 grad(E)=13.536 E(BOND)=617.056 E(ANGL)=370.553 | | E(DIHE)=442.643 E(IMPR)=99.224 E(VDW )=1127.046 E(ELEC)=-15758.244 | | E(HARM)=404.132 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=13.364 | | 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 200 steps ----------------------- | E(kin)+E(total)=242.511 E(kin)=139.064 temperature=10.276 | | Etotal =188.254 grad(E)=1.775 E(BOND)=70.689 E(ANGL)=49.653 | | E(DIHE)=3.110 E(IMPR)=4.584 E(VDW )=33.444 E(ELEC)=81.290 | | E(HARM)=87.135 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=1.981 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36739 -2.16810 1.34391 velocity [A/ps] : -0.01864 -0.00419 0.03412 ang. mom. [amu A/ps] : -3592.81042 57214.45261 41911.87653 kin. ener. [Kcal/mol] : 0.41487 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: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1698 atoms have been selected out of 4540 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36739 -2.16810 1.34391 velocity [A/ps] : 0.00960 0.05815 -0.00738 ang. mom. [amu A/ps] : 154261.72382 -36234.22690 208047.31285 kin. ener. [Kcal/mol] : 0.95690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36739 -2.16810 1.34391 velocity [A/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)=-10387.627 E(kin)=2707.425 temperature=200.064 | | Etotal =-13095.052 grad(E)=13.875 E(BOND)=643.582 E(ANGL)=383.502 | | E(DIHE)=442.838 E(IMPR)=96.211 E(VDW )=1130.869 E(ELEC)=-15803.648 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=9.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 407003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8586.043 E(kin)=2548.398 temperature=188.313 | | Etotal =-11134.441 grad(E)=22.905 E(BOND)=1225.060 E(ANGL)=675.957 | | E(DIHE)=436.881 E(IMPR)=99.990 E(VDW )=1064.259 E(ELEC)=-15468.073 | | E(HARM)=812.906 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=15.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9290.509 E(kin)=2412.561 temperature=178.275 | | Etotal =-11703.070 grad(E)=20.530 E(BOND)=987.024 E(ANGL)=599.981 | | E(DIHE)=440.458 E(IMPR)=97.996 E(VDW )=1173.383 E(ELEC)=-15677.174 | | E(HARM)=658.324 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=15.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=590.661 E(kin)=180.666 temperature=13.350 | | Etotal =496.158 grad(E)=1.943 E(BOND)=105.759 E(ANGL)=81.546 | | E(DIHE)=2.197 E(IMPR)=2.190 E(VDW )=66.253 E(ELEC)=145.770 | | E(HARM)=288.916 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=1.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8627.179 E(kin)=2701.604 temperature=199.634 | | Etotal =-11328.783 grad(E)=22.958 E(BOND)=1044.149 E(ANGL)=727.190 | | E(DIHE)=436.835 E(IMPR)=97.918 E(VDW )=1231.088 E(ELEC)=-15636.612 | | E(HARM)=745.284 E(CDIH)=0.936 E(NCS )=0.000 E(NOE )=24.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8590.552 E(kin)=2718.566 temperature=200.888 | | Etotal =-11309.118 grad(E)=22.013 E(BOND)=1070.391 E(ANGL)=673.095 | | E(DIHE)=437.850 E(IMPR)=96.260 E(VDW )=1144.711 E(ELEC)=-15521.649 | | E(HARM)=771.825 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=16.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.268 E(kin)=103.086 temperature=7.618 | | Etotal =103.318 grad(E)=1.242 E(BOND)=78.740 E(ANGL)=60.826 | | E(DIHE)=1.531 E(IMPR)=2.459 E(VDW )=52.313 E(ELEC)=80.082 | | E(HARM)=11.984 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=3.123 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8940.530 E(kin)=2565.564 temperature=189.582 | | Etotal =-11506.094 grad(E)=21.272 E(BOND)=1028.707 E(ANGL)=636.538 | | E(DIHE)=439.154 E(IMPR)=97.128 E(VDW )=1159.047 E(ELEC)=-15599.412 | | E(HARM)=715.075 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=16.112 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=545.225 E(kin)=212.234 temperature=15.683 | | Etotal =408.929 grad(E)=1.791 E(BOND)=102.127 E(ANGL)=80.692 | | E(DIHE)=2.299 E(IMPR)=2.485 E(VDW )=61.389 E(ELEC)=140.989 | | E(HARM)=212.199 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=2.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8639.445 E(kin)=2715.095 temperature=200.631 | | Etotal =-11354.539 grad(E)=21.324 E(BOND)=1018.136 E(ANGL)=619.322 | | E(DIHE)=448.369 E(IMPR)=113.712 E(VDW )=1128.770 E(ELEC)=-15455.944 | | E(HARM)=754.424 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=15.112 | | 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)=-8643.009 E(kin)=2707.969 temperature=200.105 | | Etotal =-11350.978 grad(E)=21.857 E(BOND)=1055.867 E(ANGL)=657.163 | | E(DIHE)=442.086 E(IMPR)=102.346 E(VDW )=1166.287 E(ELEC)=-15527.356 | | E(HARM)=732.897 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=18.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.181 E(kin)=86.931 temperature=6.424 | | Etotal =85.333 grad(E)=1.050 E(BOND)=69.716 E(ANGL)=48.152 | | E(DIHE)=2.739 E(IMPR)=4.450 E(VDW )=36.686 E(ELEC)=44.818 | | E(HARM)=8.817 E(CDIH)=0.792 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8841.357 E(kin)=2613.032 temperature=193.089 | | Etotal =-11454.389 grad(E)=21.467 E(BOND)=1037.761 E(ANGL)=643.413 | | E(DIHE)=440.131 E(IMPR)=98.867 E(VDW )=1161.460 E(ELEC)=-15575.393 | | E(HARM)=721.015 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=16.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=466.851 E(kin)=192.495 temperature=14.224 | | Etotal =345.335 grad(E)=1.607 E(BOND)=93.474 E(ANGL)=72.168 | | E(DIHE)=2.817 E(IMPR)=4.095 E(VDW )=54.522 E(ELEC)=122.782 | | E(HARM)=173.538 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8691.498 E(kin)=2764.643 temperature=204.292 | | Etotal =-11456.141 grad(E)=21.150 E(BOND)=1010.052 E(ANGL)=633.287 | | E(DIHE)=448.249 E(IMPR)=100.020 E(VDW )=1150.229 E(ELEC)=-15530.911 | | E(HARM)=715.165 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=15.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8648.308 E(kin)=2717.788 temperature=200.830 | | Etotal =-11366.096 grad(E)=21.830 E(BOND)=1048.337 E(ANGL)=652.851 | | E(DIHE)=449.126 E(IMPR)=106.592 E(VDW )=1142.841 E(ELEC)=-15524.843 | | E(HARM)=740.505 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=16.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.162 E(kin)=59.492 temperature=4.396 | | Etotal =63.291 grad(E)=0.733 E(BOND)=62.522 E(ANGL)=31.334 | | E(DIHE)=0.670 E(IMPR)=5.306 E(VDW )=5.763 E(ELEC)=38.700 | | E(HARM)=19.547 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=1.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8793.095 E(kin)=2639.221 temperature=195.024 | | Etotal =-11432.316 grad(E)=21.558 E(BOND)=1040.405 E(ANGL)=645.773 | | E(DIHE)=442.380 E(IMPR)=100.798 E(VDW )=1156.805 E(ELEC)=-15562.755 | | E(HARM)=725.888 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=16.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=412.979 E(kin)=175.309 temperature=12.954 | | Etotal =303.159 grad(E)=1.448 E(BOND)=86.898 E(ANGL)=64.562 | | E(DIHE)=4.608 E(IMPR)=5.550 E(VDW )=47.987 E(ELEC)=110.273 | | E(HARM)=150.842 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=2.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36949 -2.17356 1.34289 velocity [A/ps] : 0.00336 -0.04251 -0.01186 ang. mom. [amu A/ps] : 15949.26087 167963.36401-233106.20036 kin. ener. [Kcal/mol] : 0.53150 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: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1698 atoms have been selected out of 4540 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36949 -2.17356 1.34289 velocity [A/ps] : -0.01440 -0.01054 0.00316 ang. mom. [amu A/ps] :-253429.16683 244160.49605 37571.88505 kin. ener. [Kcal/mol] : 0.08910 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36949 -2.17356 1.34289 velocity [A/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)=-8034.094 E(kin)=4137.213 temperature=305.718 | | Etotal =-12171.306 grad(E)=20.754 E(BOND)=1010.052 E(ANGL)=633.287 | | E(DIHE)=448.249 E(IMPR)=100.020 E(VDW )=1150.229 E(ELEC)=-15530.911 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=15.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5811.701 E(kin)=3891.738 temperature=287.579 | | Etotal =-9703.438 grad(E)=28.424 E(BOND)=1640.042 E(ANGL)=928.801 | | E(DIHE)=444.223 E(IMPR)=115.853 E(VDW )=1016.288 E(ELEC)=-15047.630 | | E(HARM)=1174.806 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=22.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6752.413 E(kin)=3694.037 temperature=272.970 | | Etotal =-10446.449 grad(E)=26.385 E(BOND)=1427.482 E(ANGL)=847.546 | | E(DIHE)=447.823 E(IMPR)=107.884 E(VDW )=1148.070 E(ELEC)=-15351.153 | | E(HARM)=905.650 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=18.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=745.231 E(kin)=197.317 temperature=14.581 | | Etotal =661.718 grad(E)=1.767 E(BOND)=126.061 E(ANGL)=85.390 | | E(DIHE)=1.531 E(IMPR)=6.943 E(VDW )=89.662 E(ELEC)=191.549 | | E(HARM)=398.474 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5852.862 E(kin)=4119.080 temperature=304.378 | | Etotal =-9971.943 grad(E)=28.690 E(BOND)=1531.585 E(ANGL)=990.935 | | E(DIHE)=440.109 E(IMPR)=113.951 E(VDW )=1262.740 E(ELEC)=-15371.287 | | E(HARM)=1042.162 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=16.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5797.935 E(kin)=4074.263 temperature=301.066 | | Etotal =-9872.198 grad(E)=28.096 E(BOND)=1551.943 E(ANGL)=944.879 | | E(DIHE)=442.493 E(IMPR)=112.512 E(VDW )=1126.850 E(ELEC)=-15158.675 | | E(HARM)=1087.187 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=19.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.551 E(kin)=111.169 temperature=8.215 | | Etotal =113.289 grad(E)=1.099 E(BOND)=78.940 E(ANGL)=60.063 | | E(DIHE)=2.736 E(IMPR)=1.978 E(VDW )=75.139 E(ELEC)=104.829 | | E(HARM)=24.427 E(CDIH)=0.704 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 100 steps ----------------------------- | E(kin)+E(total)=-6275.174 E(kin)=3884.150 temperature=287.018 | | Etotal =-10159.323 grad(E)=27.241 E(BOND)=1489.713 E(ANGL)=896.212 | | E(DIHE)=445.158 E(IMPR)=110.198 E(VDW )=1137.460 E(ELEC)=-15254.914 | | E(HARM)=996.418 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=18.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=711.123 E(kin)=248.574 temperature=18.368 | | Etotal =554.791 grad(E)=1.702 E(BOND)=122.205 E(ANGL)=88.419 | | E(DIHE)=3.467 E(IMPR)=5.605 E(VDW )=83.397 E(ELEC)=181.939 | | E(HARM)=296.527 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=2.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5826.302 E(kin)=4023.134 temperature=297.288 | | Etotal =-9849.437 grad(E)=28.078 E(BOND)=1537.237 E(ANGL)=955.011 | | E(DIHE)=446.373 E(IMPR)=110.385 E(VDW )=1080.151 E(ELEC)=-15078.282 | | E(HARM)=1070.387 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=28.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5890.605 E(kin)=4051.401 temperature=299.377 | | Etotal =-9942.006 grad(E)=27.916 E(BOND)=1536.899 E(ANGL)=925.941 | | E(DIHE)=443.333 E(IMPR)=111.828 E(VDW )=1162.007 E(ELEC)=-15175.723 | | E(HARM)=1032.386 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=19.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.342 E(kin)=86.955 temperature=6.425 | | Etotal =91.989 grad(E)=0.812 E(BOND)=67.755 E(ANGL)=56.659 | | E(DIHE)=3.191 E(IMPR)=1.911 E(VDW )=67.151 E(ELEC)=92.957 | | E(HARM)=23.645 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=3.377 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6146.984 E(kin)=3939.900 temperature=291.138 | | Etotal =-10086.884 grad(E)=27.466 E(BOND)=1505.442 E(ANGL)=906.122 | | E(DIHE)=444.550 E(IMPR)=110.741 E(VDW )=1145.642 E(ELEC)=-15228.517 | | E(HARM)=1008.408 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=18.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=608.449 E(kin)=223.449 temperature=16.512 | | Etotal =467.452 grad(E)=1.501 E(BOND)=109.458 E(ANGL)=80.489 | | E(DIHE)=3.485 E(IMPR)=4.770 E(VDW )=79.207 E(ELEC)=162.302 | | E(HARM)=243.090 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=2.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5979.631 E(kin)=4209.411 temperature=311.053 | | Etotal =-10189.042 grad(E)=26.281 E(BOND)=1473.926 E(ANGL)=851.596 | | E(DIHE)=453.554 E(IMPR)=99.751 E(VDW )=1189.789 E(ELEC)=-15297.270 | | E(HARM)=1022.307 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=15.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5872.853 E(kin)=4089.788 temperature=302.214 | | Etotal =-9962.641 grad(E)=27.917 E(BOND)=1537.734 E(ANGL)=924.763 | | E(DIHE)=454.059 E(IMPR)=104.693 E(VDW )=1146.444 E(ELEC)=-15211.008 | | E(HARM)=1058.529 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=19.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.868 E(kin)=80.356 temperature=5.938 | | Etotal =99.044 grad(E)=0.845 E(BOND)=68.279 E(ANGL)=50.647 | | E(DIHE)=4.203 E(IMPR)=2.821 E(VDW )=40.042 E(ELEC)=74.155 | | E(HARM)=25.918 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6078.451 E(kin)=3977.372 temperature=293.907 | | Etotal =-10055.824 grad(E)=27.578 E(BOND)=1513.515 E(ANGL)=910.782 | | E(DIHE)=446.927 E(IMPR)=109.229 E(VDW )=1145.843 E(ELEC)=-15224.140 | | E(HARM)=1020.938 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=19.098 | | 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 200 steps ----------------------- | E(kin)+E(total)=540.623 E(kin)=208.024 temperature=15.372 | | Etotal =411.376 grad(E)=1.381 E(BOND)=101.720 E(ANGL)=74.601 | | E(DIHE)=5.521 E(IMPR)=5.090 E(VDW )=71.458 E(ELEC)=145.563 | | E(HARM)=212.034 E(CDIH)=1.166 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36319 -2.16739 1.34169 velocity [A/ps] : -0.01019 -0.02654 -0.00429 ang. mom. [amu A/ps] :-114525.07619 237293.32717 -27360.03086 kin. ener. [Kcal/mol] : 0.22423 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: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1698 atoms have been selected out of 4540 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36319 -2.16739 1.34169 velocity [A/ps] : -0.01919 0.04922 -0.00335 ang. mom. [amu A/ps] :-262528.96810 91453.45873 124371.46900 kin. ener. [Kcal/mol] : 0.76024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36319 -2.16739 1.34169 velocity [A/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)=-5848.658 E(kin)=5362.692 temperature=396.274 | | Etotal =-11211.350 grad(E)=25.850 E(BOND)=1473.926 E(ANGL)=851.596 | | E(DIHE)=453.554 E(IMPR)=99.751 E(VDW )=1189.789 E(ELEC)=-15297.270 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=15.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3010.155 E(kin)=5218.907 temperature=385.650 | | Etotal =-8229.062 grad(E)=33.496 E(BOND)=2103.270 E(ANGL)=1307.422 | | E(DIHE)=451.100 E(IMPR)=119.904 E(VDW )=1037.494 E(ELEC)=-14821.290 | | E(HARM)=1535.373 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=32.246 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4223.721 E(kin)=4947.214 temperature=365.573 | | Etotal =-9170.936 grad(E)=31.119 E(BOND)=1856.628 E(ANGL)=1156.111 | | E(DIHE)=452.109 E(IMPR)=110.836 E(VDW )=1204.306 E(ELEC)=-15126.309 | | E(HARM)=1147.769 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=24.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=932.118 E(kin)=213.427 temperature=15.771 | | Etotal =824.939 grad(E)=1.719 E(BOND)=147.387 E(ANGL)=107.137 | | E(DIHE)=2.686 E(IMPR)=6.044 E(VDW )=118.166 E(ELEC)=213.998 | | E(HARM)=517.098 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3157.443 E(kin)=5469.503 temperature=404.167 | | Etotal =-8626.946 grad(E)=33.208 E(BOND)=2012.470 E(ANGL)=1276.964 | | E(DIHE)=443.138 E(IMPR)=113.562 E(VDW )=1251.949 E(ELEC)=-15092.022 | | E(HARM)=1342.801 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=21.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.940 E(kin)=5444.418 temperature=402.314 | | Etotal =-8518.358 grad(E)=32.881 E(BOND)=2027.088 E(ANGL)=1267.029 | | E(DIHE)=446.275 E(IMPR)=117.858 E(VDW )=1108.699 E(ELEC)=-14873.268 | | E(HARM)=1363.135 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=21.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.289 E(kin)=88.832 temperature=6.564 | | Etotal =109.371 grad(E)=0.796 E(BOND)=74.409 E(ANGL)=66.094 | | E(DIHE)=3.309 E(IMPR)=2.926 E(VDW )=69.519 E(ELEC)=96.662 | | E(HARM)=49.544 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=3.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3648.831 E(kin)=5195.816 temperature=383.943 | | Etotal =-8844.647 grad(E)=32.000 E(BOND)=1941.858 E(ANGL)=1211.570 | | E(DIHE)=449.192 E(IMPR)=114.347 E(VDW )=1156.503 E(ELEC)=-14999.788 | | E(HARM)=1255.452 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=22.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=875.891 E(kin)=297.530 temperature=21.986 | | Etotal =672.835 grad(E)=1.604 E(BOND)=144.547 E(ANGL)=104.877 | | E(DIHE)=4.194 E(IMPR)=5.905 E(VDW )=108.089 E(ELEC)=208.751 | | E(HARM)=382.777 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=4.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3152.992 E(kin)=5314.891 temperature=392.742 | | Etotal =-8467.884 grad(E)=32.751 E(BOND)=1985.945 E(ANGL)=1248.785 | | E(DIHE)=450.384 E(IMPR)=117.963 E(VDW )=1135.358 E(ELEC)=-14819.528 | | E(HARM)=1377.162 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=30.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3216.348 E(kin)=5407.505 temperature=399.586 | | Etotal =-8623.852 grad(E)=32.632 E(BOND)=2002.787 E(ANGL)=1229.395 | | E(DIHE)=444.680 E(IMPR)=112.178 E(VDW )=1182.048 E(ELEC)=-14927.977 | | E(HARM)=1308.963 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=21.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.339 E(kin)=82.939 temperature=6.129 | | Etotal =90.405 grad(E)=0.590 E(BOND)=70.131 E(ANGL)=52.995 | | E(DIHE)=2.516 E(IMPR)=2.052 E(VDW )=59.565 E(ELEC)=79.903 | | E(HARM)=33.810 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=5.066 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3504.670 E(kin)=5266.379 temperature=389.157 | | Etotal =-8771.049 grad(E)=32.211 E(BOND)=1962.168 E(ANGL)=1217.512 | | E(DIHE)=447.688 E(IMPR)=113.624 E(VDW )=1165.018 E(ELEC)=-14975.851 | | E(HARM)=1273.289 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=22.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=743.934 E(kin)=266.959 temperature=19.727 | | Etotal =561.572 grad(E)=1.385 E(BOND)=128.038 E(ANGL)=91.321 | | E(DIHE)=4.285 E(IMPR)=5.069 E(VDW )=95.480 E(ELEC)=179.793 | | E(HARM)=314.159 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=5.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3114.872 E(kin)=5551.121 temperature=410.198 | | Etotal =-8665.993 grad(E)=31.992 E(BOND)=1928.438 E(ANGL)=1198.589 | | E(DIHE)=450.589 E(IMPR)=110.716 E(VDW )=1200.022 E(ELEC)=-14947.883 | | E(HARM)=1365.007 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=25.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3105.909 E(kin)=5412.709 temperature=399.971 | | Etotal =-8518.618 grad(E)=32.760 E(BOND)=2017.292 E(ANGL)=1236.160 | | E(DIHE)=449.313 E(IMPR)=124.038 E(VDW )=1169.222 E(ELEC)=-14921.860 | | E(HARM)=1381.770 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=22.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.344 E(kin)=61.600 temperature=4.552 | | Etotal =61.823 grad(E)=0.539 E(BOND)=53.844 E(ANGL)=43.977 | | E(DIHE)=1.467 E(IMPR)=6.273 E(VDW )=20.666 E(ELEC)=50.651 | | E(HARM)=25.382 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3404.979 E(kin)=5302.961 temperature=391.861 | | Etotal =-8707.941 grad(E)=32.348 E(BOND)=1975.949 E(ANGL)=1222.174 | | E(DIHE)=448.094 E(IMPR)=116.228 E(VDW )=1166.069 E(ELEC)=-14962.353 | | E(HARM)=1300.409 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=22.428 | | 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 200 steps ----------------------- | E(kin)+E(total)=667.059 E(kin)=241.690 temperature=17.860 | | Etotal =499.425 grad(E)=1.252 E(BOND)=116.575 E(ANGL)=82.482 | | E(DIHE)=3.848 E(IMPR)=7.031 E(VDW )=83.351 E(ELEC)=159.474 | | E(HARM)=276.387 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=5.170 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36124 -2.16975 1.34429 velocity [A/ps] : 0.01244 -0.03167 0.01679 ang. mom. [amu A/ps] : 130442.76382 -28538.11551-124726.97017 kin. ener. [Kcal/mol] : 0.39053 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: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1698 atoms have been selected out of 4540 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36124 -2.16975 1.34429 velocity [A/ps] : 0.05268 -0.03705 0.02345 ang. mom. [amu A/ps] : 250810.43278 82107.83848-210773.24310 kin. ener. [Kcal/mol] : 1.27460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36124 -2.16975 1.34429 velocity [A/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)=-3312.277 E(kin)=6718.724 temperature=496.478 | | Etotal =-10031.001 grad(E)=31.465 E(BOND)=1928.438 E(ANGL)=1198.589 | | E(DIHE)=450.589 E(IMPR)=110.716 E(VDW )=1200.022 E(ELEC)=-14947.883 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=25.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-243.301 E(kin)=6686.936 temperature=494.129 | | Etotal =-6930.237 grad(E)=37.440 E(BOND)=2389.194 E(ANGL)=1577.837 | | E(DIHE)=458.580 E(IMPR)=124.145 E(VDW )=930.780 E(ELEC)=-14298.473 | | E(HARM)=1859.081 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=23.382 | | 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)=-1601.219 E(kin)=6264.357 temperature=462.903 | | Etotal =-7865.576 grad(E)=35.442 E(BOND)=2255.007 E(ANGL)=1430.524 | | E(DIHE)=449.188 E(IMPR)=126.385 E(VDW )=1115.687 E(ELEC)=-14673.061 | | E(HARM)=1402.835 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=24.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1058.068 E(kin)=259.432 temperature=19.171 | | Etotal =969.728 grad(E)=1.590 E(BOND)=161.049 E(ANGL)=109.022 | | E(DIHE)=4.408 E(IMPR)=9.872 E(VDW )=119.141 E(ELEC)=223.484 | | E(HARM)=638.131 E(CDIH)=1.642 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 | ------------------------------------------------------------------------------- NBONDS: found 408663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-352.695 E(kin)=6790.312 temperature=501.768 | | Etotal =-7143.007 grad(E)=37.776 E(BOND)=2527.429 E(ANGL)=1569.398 | | E(DIHE)=445.329 E(IMPR)=111.835 E(VDW )=1175.790 E(ELEC)=-14618.786 | | E(HARM)=1605.700 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=32.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-252.154 E(kin)=6787.083 temperature=501.529 | | Etotal =-7039.237 grad(E)=37.358 E(BOND)=2469.985 E(ANGL)=1569.854 | | E(DIHE)=449.359 E(IMPR)=117.543 E(VDW )=1052.113 E(ELEC)=-14395.188 | | E(HARM)=1665.054 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=28.159 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.036 E(kin)=71.410 temperature=5.277 | | Etotal =95.538 grad(E)=0.564 E(BOND)=71.329 E(ANGL)=43.829 | | E(DIHE)=3.292 E(IMPR)=3.183 E(VDW )=68.997 E(ELEC)=82.591 | | E(HARM)=82.263 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=3.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-926.687 E(kin)=6525.720 temperature=482.216 | | Etotal =-7452.407 grad(E)=36.400 E(BOND)=2362.496 E(ANGL)=1500.189 | | E(DIHE)=449.273 E(IMPR)=121.964 E(VDW )=1083.900 E(ELEC)=-14534.124 | | E(HARM)=1533.945 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=26.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1007.968 E(kin)=323.285 temperature=23.889 | | Etotal =803.405 grad(E)=1.530 E(BOND)=164.518 E(ANGL)=108.428 | | E(DIHE)=3.891 E(IMPR)=8.564 E(VDW )=102.411 E(ELEC)=218.373 | | E(HARM)=473.476 E(CDIH)=1.800 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 | ------------------------------------------------------------------------------- NBONDS: found 408263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-386.833 E(kin)=6720.485 temperature=496.608 | | Etotal =-7107.318 grad(E)=37.193 E(BOND)=2460.118 E(ANGL)=1558.277 | | E(DIHE)=460.562 E(IMPR)=128.009 E(VDW )=1167.180 E(ELEC)=-14560.020 | | E(HARM)=1650.795 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=22.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-379.766 E(kin)=6769.464 temperature=500.228 | | Etotal =-7149.230 grad(E)=37.124 E(BOND)=2442.761 E(ANGL)=1542.766 | | E(DIHE)=449.126 E(IMPR)=123.463 E(VDW )=1170.298 E(ELEC)=-14555.471 | | E(HARM)=1644.768 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=29.229 | | 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)=16.510 E(kin)=55.549 temperature=4.105 | | Etotal =54.372 grad(E)=0.331 E(BOND)=56.036 E(ANGL)=43.754 | | E(DIHE)=3.735 E(IMPR)=6.935 E(VDW )=49.087 E(ELEC)=65.844 | | E(HARM)=20.375 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-744.380 E(kin)=6606.968 temperature=488.220 | | Etotal =-7351.348 grad(E)=36.641 E(BOND)=2389.251 E(ANGL)=1514.381 | | E(DIHE)=449.224 E(IMPR)=122.464 E(VDW )=1112.699 E(ELEC)=-14541.240 | | E(HARM)=1570.886 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=27.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=862.494 E(kin)=289.666 temperature=21.405 | | Etotal =672.099 grad(E)=1.309 E(BOND)=143.256 E(ANGL)=94.227 | | E(DIHE)=3.840 E(IMPR)=8.089 E(VDW )=97.232 E(ELEC)=182.585 | | E(HARM)=390.283 E(CDIH)=1.766 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 | ------------------------------------------------------------------------------- NBONDS: found 407899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-369.073 E(kin)=6889.577 temperature=509.103 | | Etotal =-7258.650 grad(E)=36.619 E(BOND)=2332.111 E(ANGL)=1550.776 | | E(DIHE)=456.455 E(IMPR)=121.381 E(VDW )=1063.951 E(ELEC)=-14412.740 | | E(HARM)=1592.374 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=33.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-356.534 E(kin)=6767.324 temperature=500.069 | | Etotal =-7123.857 grad(E)=37.073 E(BOND)=2433.408 E(ANGL)=1549.101 | | E(DIHE)=458.565 E(IMPR)=120.202 E(VDW )=1097.972 E(ELEC)=-14454.285 | | E(HARM)=1638.270 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=28.382 | | 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)=17.991 E(kin)=55.540 temperature=4.104 | | Etotal =55.760 grad(E)=0.352 E(BOND)=61.168 E(ANGL)=30.960 | | E(DIHE)=3.005 E(IMPR)=3.527 E(VDW )=50.881 E(ELEC)=65.595 | | E(HARM)=14.934 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=4.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-647.418 E(kin)=6647.057 temperature=491.182 | | Etotal =-7294.475 grad(E)=36.749 E(BOND)=2400.290 E(ANGL)=1523.061 | | E(DIHE)=451.559 E(IMPR)=121.898 E(VDW )=1109.018 E(ELEC)=-14519.501 | | E(HARM)=1587.732 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=27.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=765.642 E(kin)=261.768 temperature=19.343 | | Etotal =590.990 grad(E)=1.163 E(BOND)=129.201 E(ANGL)=84.408 | | E(DIHE)=5.448 E(IMPR)=7.290 E(VDW )=88.195 E(ELEC)=165.821 | | E(HARM)=339.334 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.03456 -0.00497 0.09886 ang. mom. [amu A/ps] : 219523.28078-118452.02834 48733.18679 kin. ener. [Kcal/mol] : 2.98218 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: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4540 SELRPN: 0 atoms have been selected out of 4540 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.00881 -0.06086 -0.02018 ang. mom. [amu A/ps] :-380742.99382 -68521.08504 -31698.05125 kin. ener. [Kcal/mol] : 1.13625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 9313 exclusions, 2702 interactions(1-4) and 6611 GB exclusions NBONDS: found 407901 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)=-1251.959 E(kin)=6686.156 temperature=494.071 | | Etotal =-7938.115 grad(E)=36.167 E(BOND)=2332.111 E(ANGL)=1550.776 | | E(DIHE)=1369.364 E(IMPR)=121.381 E(VDW )=1063.951 E(ELEC)=-14412.740 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=33.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1017.652 E(kin)=6890.799 temperature=509.194 | | Etotal =-7908.451 grad(E)=35.326 E(BOND)=2150.147 E(ANGL)=1634.319 | | E(DIHE)=1101.062 E(IMPR)=130.048 E(VDW )=950.405 E(ELEC)=-13933.922 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=53.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1074.585 E(kin)=6739.932 temperature=498.045 | | Etotal =-7814.517 grad(E)=35.902 E(BOND)=2284.824 E(ANGL)=1617.620 | | E(DIHE)=1225.089 E(IMPR)=132.670 E(VDW )=1085.891 E(ELEC)=-14198.672 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=33.309 | | 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)=108.281 E(kin)=99.585 temperature=7.359 | | Etotal =128.399 grad(E)=0.438 E(BOND)=85.471 E(ANGL)=48.390 | | E(DIHE)=75.383 E(IMPR)=5.486 E(VDW )=53.681 E(ELEC)=123.450 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=9.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1178.184 E(kin)=6721.522 temperature=496.685 | | Etotal =-7899.706 grad(E)=36.230 E(BOND)=2237.453 E(ANGL)=1720.287 | | E(DIHE)=1093.885 E(IMPR)=123.814 E(VDW )=722.739 E(ELEC)=-13842.362 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=39.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1129.956 E(kin)=6785.605 temperature=501.420 | | Etotal =-7915.562 grad(E)=35.840 E(BOND)=2249.747 E(ANGL)=1683.948 | | E(DIHE)=1084.637 E(IMPR)=127.878 E(VDW )=776.762 E(ELEC)=-13883.764 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=41.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.641 E(kin)=77.088 temperature=5.696 | | Etotal =92.016 grad(E)=0.283 E(BOND)=80.855 E(ANGL)=28.844 | | E(DIHE)=10.312 E(IMPR)=5.462 E(VDW )=68.184 E(ELEC)=48.677 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1102.271 E(kin)=6762.769 temperature=499.733 | | Etotal =-7865.039 grad(E)=35.871 E(BOND)=2267.285 E(ANGL)=1650.784 | | E(DIHE)=1154.863 E(IMPR)=130.274 E(VDW )=931.326 E(ELEC)=-14041.218 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=37.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.152 E(kin)=91.931 temperature=6.793 | | Etotal =122.594 grad(E)=0.370 E(BOND)=85.024 E(ANGL)=51.833 | | E(DIHE)=88.466 E(IMPR)=5.976 E(VDW )=166.300 E(ELEC)=183.293 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=9.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 410828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1281.991 E(kin)=6929.235 temperature=512.034 | | Etotal =-8211.226 grad(E)=35.363 E(BOND)=2079.008 E(ANGL)=1671.405 | | E(DIHE)=1055.019 E(IMPR)=150.421 E(VDW )=807.310 E(ELEC)=-14005.647 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=25.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1179.682 E(kin)=6783.212 temperature=501.243 | | Etotal =-7962.893 grad(E)=35.792 E(BOND)=2237.176 E(ANGL)=1701.288 | | E(DIHE)=1084.175 E(IMPR)=148.228 E(VDW )=768.459 E(ELEC)=-13941.264 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=34.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.890 E(kin)=72.029 temperature=5.323 | | Etotal =90.632 grad(E)=0.240 E(BOND)=71.738 E(ANGL)=25.211 | | E(DIHE)=14.531 E(IMPR)=8.793 E(VDW )=22.879 E(ELEC)=79.174 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=4.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1128.074 E(kin)=6769.583 temperature=500.236 | | Etotal =-7897.657 grad(E)=35.845 E(BOND)=2257.249 E(ANGL)=1667.618 | | E(DIHE)=1131.300 E(IMPR)=136.259 E(VDW )=877.037 E(ELEC)=-14007.900 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=36.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.497 E(kin)=86.351 temperature=6.381 | | Etotal =122.006 grad(E)=0.335 E(BOND)=82.075 E(ANGL)=50.693 | | E(DIHE)=79.989 E(IMPR)=11.010 E(VDW )=156.544 E(ELEC)=163.424 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=8.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 416089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1660.595 E(kin)=6746.578 temperature=498.536 | | Etotal =-8407.172 grad(E)=35.448 E(BOND)=2189.262 E(ANGL)=1633.538 | | E(DIHE)=1011.102 E(IMPR)=152.511 E(VDW )=869.311 E(ELEC)=-14315.576 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=49.945 | | 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)=-1493.629 E(kin)=6809.286 temperature=503.170 | | Etotal =-8302.915 grad(E)=35.387 E(BOND)=2202.319 E(ANGL)=1646.547 | | E(DIHE)=1029.233 E(IMPR)=159.930 E(VDW )=861.573 E(ELEC)=-14243.796 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=36.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.919 E(kin)=56.390 temperature=4.167 | | Etotal =105.323 grad(E)=0.261 E(BOND)=71.338 E(ANGL)=28.026 | | E(DIHE)=15.513 E(IMPR)=4.140 E(VDW )=26.238 E(ELEC)=101.306 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=8.611 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1219.463 E(kin)=6779.509 temperature=500.970 | | Etotal =-7998.972 grad(E)=35.730 E(BOND)=2243.516 E(ANGL)=1662.351 | | E(DIHE)=1105.784 E(IMPR)=142.176 E(VDW )=873.171 E(ELEC)=-14066.874 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=36.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.921 E(kin)=81.749 temperature=6.041 | | Etotal =211.497 grad(E)=0.374 E(BOND)=83.007 E(ANGL)=46.978 | | E(DIHE)=82.536 E(IMPR)=14.151 E(VDW )=136.369 E(ELEC)=181.742 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=8.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 421038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1722.999 E(kin)=6795.238 temperature=502.132 | | Etotal =-8518.237 grad(E)=34.857 E(BOND)=2138.004 E(ANGL)=1646.294 | | E(DIHE)=1020.439 E(IMPR)=155.279 E(VDW )=869.645 E(ELEC)=-14408.137 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=50.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1689.102 E(kin)=6774.241 temperature=500.581 | | Etotal =-8463.343 grad(E)=35.087 E(BOND)=2176.880 E(ANGL)=1647.952 | | E(DIHE)=1012.151 E(IMPR)=150.267 E(VDW )=848.871 E(ELEC)=-14351.056 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=44.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.364 E(kin)=41.056 temperature=3.034 | | Etotal =44.645 grad(E)=0.222 E(BOND)=60.477 E(ANGL)=39.244 | | E(DIHE)=8.520 E(IMPR)=3.606 E(VDW )=42.455 E(ELEC)=53.192 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=5.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1313.391 E(kin)=6778.455 temperature=500.892 | | Etotal =-8091.846 grad(E)=35.602 E(BOND)=2230.189 E(ANGL)=1659.471 | | E(DIHE)=1087.057 E(IMPR)=143.795 E(VDW )=868.311 E(ELEC)=-14123.711 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=38.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=249.297 E(kin)=75.418 temperature=5.573 | | Etotal =265.868 grad(E)=0.434 E(BOND)=83.392 E(ANGL)=45.899 | | E(DIHE)=82.867 E(IMPR)=13.164 E(VDW )=123.823 E(ELEC)=199.778 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=8.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 427139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1796.980 E(kin)=6741.551 temperature=498.165 | | Etotal =-8538.531 grad(E)=34.820 E(BOND)=2203.960 E(ANGL)=1700.121 | | E(DIHE)=1008.943 E(IMPR)=142.702 E(VDW )=832.943 E(ELEC)=-14475.507 | | E(HARM)=0.000 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=40.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1752.379 E(kin)=6774.457 temperature=500.596 | | Etotal =-8526.836 grad(E)=35.072 E(BOND)=2173.109 E(ANGL)=1671.239 | | E(DIHE)=1027.290 E(IMPR)=146.458 E(VDW )=861.622 E(ELEC)=-14456.047 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=43.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.031 E(kin)=45.306 temperature=3.348 | | Etotal =52.095 grad(E)=0.200 E(BOND)=60.646 E(ANGL)=24.272 | | E(DIHE)=7.444 E(IMPR)=4.757 E(VDW )=24.973 E(ELEC)=48.610 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1386.555 E(kin)=6777.789 temperature=500.843 | | Etotal =-8164.344 grad(E)=35.513 E(BOND)=2220.676 E(ANGL)=1661.432 | | E(DIHE)=1077.096 E(IMPR)=144.238 E(VDW )=867.196 E(ELEC)=-14179.100 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=39.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=280.583 E(kin)=71.304 temperature=5.269 | | Etotal =292.639 grad(E)=0.450 E(BOND)=82.829 E(ANGL)=43.279 | | E(DIHE)=78.917 E(IMPR)=12.213 E(VDW )=113.521 E(ELEC)=221.344 | | E(HARM)=0.000 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=8.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 434350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1883.012 E(kin)=6708.266 temperature=495.705 | | Etotal =-8591.278 grad(E)=35.081 E(BOND)=2202.632 E(ANGL)=1652.647 | | E(DIHE)=1025.805 E(IMPR)=146.462 E(VDW )=810.856 E(ELEC)=-14495.352 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=56.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1843.407 E(kin)=6776.405 temperature=500.740 | | Etotal =-8619.812 grad(E)=34.971 E(BOND)=2163.671 E(ANGL)=1667.090 | | E(DIHE)=1003.160 E(IMPR)=142.946 E(VDW )=851.895 E(ELEC)=-14505.320 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=50.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.859 E(kin)=43.694 temperature=3.229 | | Etotal =59.050 grad(E)=0.251 E(BOND)=60.301 E(ANGL)=35.106 | | E(DIHE)=6.793 E(IMPR)=3.040 E(VDW )=25.028 E(ELEC)=51.967 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=8.327 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1451.820 E(kin)=6777.591 temperature=500.828 | | Etotal =-8229.411 grad(E)=35.436 E(BOND)=2212.532 E(ANGL)=1662.241 | | E(DIHE)=1066.533 E(IMPR)=144.054 E(VDW )=865.010 E(ELEC)=-14225.703 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=40.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=305.512 E(kin)=68.051 temperature=5.029 | | Etotal =315.125 grad(E)=0.468 E(BOND)=82.449 E(ANGL)=42.255 | | E(DIHE)=77.551 E(IMPR)=11.374 E(VDW )=105.661 E(ELEC)=235.395 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=9.159 | | 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 439815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1968.726 E(kin)=6753.529 temperature=499.050 | | Etotal =-8722.254 grad(E)=34.933 E(BOND)=2170.487 E(ANGL)=1623.507 | | E(DIHE)=1003.867 E(IMPR)=137.256 E(VDW )=822.206 E(ELEC)=-14532.269 | | E(HARM)=0.000 E(CDIH)=3.862 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1917.121 E(kin)=6778.567 temperature=500.900 | | Etotal =-8695.688 grad(E)=34.887 E(BOND)=2149.197 E(ANGL)=1629.379 | | E(DIHE)=1009.172 E(IMPR)=147.379 E(VDW )=809.592 E(ELEC)=-14486.596 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=40.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.466 E(kin)=26.919 temperature=1.989 | | Etotal =36.555 grad(E)=0.206 E(BOND)=44.388 E(ANGL)=27.391 | | E(DIHE)=6.708 E(IMPR)=8.413 E(VDW )=15.241 E(ELEC)=37.197 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1509.983 E(kin)=6777.713 temperature=500.837 | | Etotal =-8287.696 grad(E)=35.367 E(BOND)=2204.615 E(ANGL)=1658.133 | | E(DIHE)=1059.363 E(IMPR)=144.470 E(VDW )=858.083 E(ELEC)=-14258.315 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=40.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=324.702 E(kin)=64.364 temperature=4.756 | | Etotal =332.922 grad(E)=0.479 E(BOND)=81.444 E(ANGL)=42.121 | | E(DIHE)=75.019 E(IMPR)=11.102 E(VDW )=100.666 E(ELEC)=236.859 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=8.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 444164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2178.670 E(kin)=6730.726 temperature=497.365 | | Etotal =-8909.395 grad(E)=34.647 E(BOND)=2178.114 E(ANGL)=1684.066 | | E(DIHE)=1006.039 E(IMPR)=146.900 E(VDW )=856.988 E(ELEC)=-14818.396 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=34.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.020 E(kin)=6790.899 temperature=501.811 | | Etotal =-8882.920 grad(E)=34.690 E(BOND)=2127.839 E(ANGL)=1616.024 | | E(DIHE)=1001.966 E(IMPR)=137.179 E(VDW )=780.372 E(ELEC)=-14591.538 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=41.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.407 E(kin)=36.360 temperature=2.687 | | Etotal =78.377 grad(E)=0.264 E(BOND)=49.738 E(ANGL)=28.178 | | E(DIHE)=5.462 E(IMPR)=7.255 E(VDW )=47.349 E(ELEC)=82.737 | | E(HARM)=0.000 E(CDIH)=2.297 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 450 steps ----------------------------- | E(kin)+E(total)=-1574.653 E(kin)=6779.178 temperature=500.945 | | Etotal =-8353.832 grad(E)=35.292 E(BOND)=2196.085 E(ANGL)=1653.454 | | E(DIHE)=1052.986 E(IMPR)=143.659 E(VDW )=849.449 E(ELEC)=-14295.339 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=40.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=357.598 E(kin)=62.020 temperature=4.583 | | Etotal =366.328 grad(E)=0.507 E(BOND)=82.178 E(ANGL)=42.900 | | E(DIHE)=73.015 E(IMPR)=10.985 E(VDW )=99.263 E(ELEC)=248.185 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=8.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2123.638 E(kin)=6726.081 temperature=497.022 | | Etotal =-8849.718 grad(E)=34.595 E(BOND)=2106.821 E(ANGL)=1629.533 | | E(DIHE)=998.703 E(IMPR)=125.704 E(VDW )=820.172 E(ELEC)=-14600.219 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=57.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.404 E(kin)=6759.520 temperature=499.493 | | Etotal =-8924.924 grad(E)=34.630 E(BOND)=2118.145 E(ANGL)=1631.522 | | E(DIHE)=1001.283 E(IMPR)=138.399 E(VDW )=806.977 E(ELEC)=-14664.840 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.181 | | 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)=21.805 E(kin)=32.528 temperature=2.404 | | Etotal =40.839 grad(E)=0.168 E(BOND)=54.730 E(ANGL)=30.899 | | E(DIHE)=9.876 E(IMPR)=8.771 E(VDW )=24.569 E(ELEC)=72.487 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=5.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1633.728 E(kin)=6777.212 temperature=500.800 | | Etotal =-8410.941 grad(E)=35.226 E(BOND)=2188.291 E(ANGL)=1651.261 | | E(DIHE)=1047.816 E(IMPR)=143.133 E(VDW )=845.201 E(ELEC)=-14332.289 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=40.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=382.812 E(kin)=60.020 temperature=4.435 | | Etotal =387.681 grad(E)=0.523 E(BOND)=83.212 E(ANGL)=42.369 | | E(DIHE)=71.052 E(IMPR)=10.899 E(VDW )=95.344 E(ELEC)=261.246 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=8.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2188.432 E(kin)=6756.973 temperature=499.304 | | Etotal =-8945.405 grad(E)=34.356 E(BOND)=2131.100 E(ANGL)=1550.239 | | E(DIHE)=1010.625 E(IMPR)=124.995 E(VDW )=781.613 E(ELEC)=-14587.648 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=36.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.509 E(kin)=6775.034 temperature=500.639 | | Etotal =-8904.543 grad(E)=34.629 E(BOND)=2114.244 E(ANGL)=1584.412 | | E(DIHE)=1001.173 E(IMPR)=130.894 E(VDW )=779.580 E(ELEC)=-14566.788 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=44.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.960 E(kin)=31.230 temperature=2.308 | | Etotal =55.647 grad(E)=0.201 E(BOND)=57.443 E(ANGL)=34.173 | | E(DIHE)=8.692 E(IMPR)=3.947 E(VDW )=39.616 E(ELEC)=49.305 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=7.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1678.799 E(kin)=6777.014 temperature=500.785 | | Etotal =-8455.814 grad(E)=35.172 E(BOND)=2181.559 E(ANGL)=1645.184 | | E(DIHE)=1043.575 E(IMPR)=142.021 E(VDW )=839.236 E(ELEC)=-14353.608 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=40.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=392.072 E(kin)=58.000 temperature=4.286 | | Etotal =396.296 grad(E)=0.531 E(BOND)=83.951 E(ANGL)=45.906 | | E(DIHE)=69.110 E(IMPR)=11.035 E(VDW )=93.609 E(ELEC)=258.478 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2063.334 E(kin)=6757.357 temperature=499.333 | | Etotal =-8820.692 grad(E)=34.956 E(BOND)=2168.396 E(ANGL)=1586.086 | | E(DIHE)=967.028 E(IMPR)=138.736 E(VDW )=778.023 E(ELEC)=-14511.654 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=46.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.707 E(kin)=6752.245 temperature=498.955 | | Etotal =-8865.952 grad(E)=34.739 E(BOND)=2122.514 E(ANGL)=1605.894 | | E(DIHE)=988.953 E(IMPR)=140.221 E(VDW )=791.749 E(ELEC)=-14562.678 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=41.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.483 E(kin)=30.742 temperature=2.272 | | Etotal =45.470 grad(E)=0.195 E(BOND)=49.191 E(ANGL)=30.145 | | E(DIHE)=11.559 E(IMPR)=6.725 E(VDW )=13.904 E(ELEC)=53.034 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=6.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1715.042 E(kin)=6774.950 temperature=500.633 | | Etotal =-8489.992 grad(E)=35.136 E(BOND)=2176.639 E(ANGL)=1641.910 | | E(DIHE)=1039.023 E(IMPR)=141.871 E(VDW )=835.279 E(ELEC)=-14371.030 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=40.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=394.329 E(kin)=56.650 temperature=4.186 | | Etotal =396.213 grad(E)=0.525 E(BOND)=83.237 E(ANGL)=46.102 | | E(DIHE)=67.950 E(IMPR)=10.754 E(VDW )=90.669 E(ELEC)=254.591 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=8.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2071.167 E(kin)=6721.191 temperature=496.660 | | Etotal =-8792.358 grad(E)=34.926 E(BOND)=2158.044 E(ANGL)=1653.363 | | E(DIHE)=984.852 E(IMPR)=136.675 E(VDW )=624.449 E(ELEC)=-14409.898 | | E(HARM)=0.000 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=52.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.150 E(kin)=6766.386 temperature=500.000 | | Etotal =-8835.536 grad(E)=34.763 E(BOND)=2117.622 E(ANGL)=1648.277 | | E(DIHE)=979.853 E(IMPR)=140.117 E(VDW )=704.792 E(ELEC)=-14478.412 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=46.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.969 E(kin)=35.966 temperature=2.658 | | Etotal =37.063 grad(E)=0.296 E(BOND)=47.587 E(ANGL)=32.616 | | E(DIHE)=5.579 E(IMPR)=4.518 E(VDW )=55.326 E(ELEC)=64.365 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=6.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1742.281 E(kin)=6774.292 temperature=500.584 | | Etotal =-8516.572 grad(E)=35.107 E(BOND)=2172.099 E(ANGL)=1642.399 | | E(DIHE)=1034.472 E(IMPR)=141.736 E(VDW )=825.241 E(ELEC)=-14379.290 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=41.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=390.447 E(kin)=55.382 temperature=4.092 | | Etotal =391.782 grad(E)=0.521 E(BOND)=82.565 E(ANGL)=45.240 | | E(DIHE)=67.179 E(IMPR)=10.418 E(VDW )=95.042 E(ELEC)=246.917 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=8.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2056.561 E(kin)=6804.415 temperature=502.810 | | Etotal =-8860.976 grad(E)=34.398 E(BOND)=2140.601 E(ANGL)=1596.318 | | E(DIHE)=945.243 E(IMPR)=146.268 E(VDW )=654.346 E(ELEC)=-14409.794 | | E(HARM)=0.000 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=58.253 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2067.613 E(kin)=6765.107 temperature=499.906 | | Etotal =-8832.719 grad(E)=34.761 E(BOND)=2118.232 E(ANGL)=1630.772 | | E(DIHE)=978.118 E(IMPR)=144.431 E(VDW )=686.918 E(ELEC)=-14443.754 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=46.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.444 E(kin)=34.704 temperature=2.564 | | Etotal =35.656 grad(E)=0.268 E(BOND)=63.078 E(ANGL)=25.814 | | E(DIHE)=13.750 E(IMPR)=3.486 E(VDW )=28.400 E(ELEC)=44.609 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=9.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1765.519 E(kin)=6773.635 temperature=500.536 | | Etotal =-8539.154 grad(E)=35.082 E(BOND)=2168.251 E(ANGL)=1641.569 | | E(DIHE)=1030.447 E(IMPR)=141.928 E(VDW )=815.361 E(ELEC)=-14383.895 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=41.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=385.470 E(kin)=54.219 temperature=4.006 | | Etotal =386.328 grad(E)=0.515 E(BOND)=82.503 E(ANGL)=44.238 | | E(DIHE)=66.444 E(IMPR)=10.106 E(VDW )=98.562 E(ELEC)=238.812 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=8.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2109.639 E(kin)=6761.975 temperature=499.674 | | Etotal =-8871.614 grad(E)=34.769 E(BOND)=2149.810 E(ANGL)=1640.195 | | E(DIHE)=957.952 E(IMPR)=147.218 E(VDW )=770.417 E(ELEC)=-14581.857 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=41.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2152.892 E(kin)=6773.021 temperature=500.490 | | Etotal =-8925.913 grad(E)=34.644 E(BOND)=2111.486 E(ANGL)=1630.912 | | E(DIHE)=957.056 E(IMPR)=139.080 E(VDW )=724.403 E(ELEC)=-14539.276 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=44.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.878 E(kin)=49.935 temperature=3.690 | | Etotal =61.416 grad(E)=0.174 E(BOND)=60.144 E(ANGL)=39.173 | | E(DIHE)=8.053 E(IMPR)=5.359 E(VDW )=42.257 E(ELEC)=91.547 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=5.940 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1791.344 E(kin)=6773.595 temperature=500.533 | | Etotal =-8564.938 grad(E)=35.053 E(BOND)=2164.467 E(ANGL)=1640.858 | | E(DIHE)=1025.554 E(IMPR)=141.739 E(VDW )=809.297 E(ELEC)=-14394.254 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=41.965 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=384.983 E(kin)=53.944 temperature=3.986 | | Etotal =385.822 grad(E)=0.511 E(BOND)=82.429 E(ANGL)=43.999 | | E(DIHE)=66.783 E(IMPR)=9.887 E(VDW )=98.492 E(ELEC)=235.138 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=8.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2321.079 E(kin)=6813.069 temperature=503.450 | | Etotal =-9134.148 grad(E)=34.526 E(BOND)=2079.441 E(ANGL)=1631.869 | | E(DIHE)=973.231 E(IMPR)=145.727 E(VDW )=716.910 E(ELEC)=-14716.098 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=32.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.826 E(kin)=6793.596 temperature=502.011 | | Etotal =-8995.422 grad(E)=34.582 E(BOND)=2106.667 E(ANGL)=1610.364 | | E(DIHE)=963.966 E(IMPR)=138.907 E(VDW )=741.097 E(ELEC)=-14602.507 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=40.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.291 E(kin)=37.367 temperature=2.761 | | Etotal =64.162 grad(E)=0.233 E(BOND)=45.410 E(ANGL)=30.768 | | E(DIHE)=8.416 E(IMPR)=5.592 E(VDW )=19.705 E(ELEC)=82.875 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=7.567 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1816.999 E(kin)=6774.845 temperature=500.625 | | Etotal =-8591.843 grad(E)=35.024 E(BOND)=2160.854 E(ANGL)=1638.952 | | E(DIHE)=1021.705 E(IMPR)=141.562 E(VDW )=805.035 E(ELEC)=-14407.269 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=41.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=385.955 E(kin)=53.280 temperature=3.937 | | Etotal =388.163 grad(E)=0.511 E(BOND)=81.820 E(ANGL)=43.916 | | E(DIHE)=66.392 E(IMPR)=9.698 E(VDW )=96.908 E(ELEC)=234.104 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2311.032 E(kin)=6752.845 temperature=498.999 | | Etotal =-9063.876 grad(E)=34.529 E(BOND)=2021.459 E(ANGL)=1616.250 | | E(DIHE)=969.119 E(IMPR)=144.212 E(VDW )=690.228 E(ELEC)=-14554.452 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=46.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2344.931 E(kin)=6764.240 temperature=499.841 | | Etotal =-9109.170 grad(E)=34.356 E(BOND)=2078.381 E(ANGL)=1601.416 | | E(DIHE)=962.988 E(IMPR)=146.157 E(VDW )=693.239 E(ELEC)=-14634.906 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=38.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.761 E(kin)=43.036 temperature=3.180 | | Etotal =45.913 grad(E)=0.218 E(BOND)=49.235 E(ANGL)=17.113 | | E(DIHE)=7.797 E(IMPR)=4.039 E(VDW )=11.356 E(ELEC)=43.189 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1848.054 E(kin)=6774.221 temperature=500.579 | | Etotal =-8622.274 grad(E)=34.984 E(BOND)=2156.003 E(ANGL)=1636.744 | | E(DIHE)=1018.251 E(IMPR)=141.832 E(VDW )=798.458 E(ELEC)=-14420.660 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=41.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=394.534 E(kin)=52.792 temperature=3.901 | | Etotal =395.914 grad(E)=0.523 E(BOND)=82.583 E(ANGL)=43.708 | | E(DIHE)=65.902 E(IMPR)=9.521 E(VDW )=97.664 E(ELEC)=233.580 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=8.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2182.156 E(kin)=6815.756 temperature=503.648 | | Etotal =-8997.912 grad(E)=34.434 E(BOND)=2045.220 E(ANGL)=1597.374 | | E(DIHE)=984.987 E(IMPR)=126.606 E(VDW )=686.811 E(ELEC)=-14491.110 | | E(HARM)=0.000 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=40.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2244.577 E(kin)=6751.486 temperature=498.899 | | Etotal =-8996.062 grad(E)=34.500 E(BOND)=2087.264 E(ANGL)=1610.584 | | E(DIHE)=970.990 E(IMPR)=144.545 E(VDW )=639.557 E(ELEC)=-14495.142 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=40.057 | | 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)=53.424 E(kin)=33.870 temperature=2.503 | | Etotal =59.214 grad(E)=0.165 E(BOND)=44.283 E(ANGL)=22.449 | | E(DIHE)=7.031 E(IMPR)=9.936 E(VDW )=33.502 E(ELEC)=61.273 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=4.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1870.083 E(kin)=6772.958 temperature=500.486 | | Etotal =-8643.040 grad(E)=34.957 E(BOND)=2152.184 E(ANGL)=1635.291 | | E(DIHE)=1015.625 E(IMPR)=141.983 E(VDW )=789.631 E(ELEC)=-14424.798 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=41.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=394.231 E(kin)=52.182 temperature=3.856 | | Etotal =394.418 grad(E)=0.522 E(BOND)=82.449 E(ANGL)=43.222 | | E(DIHE)=64.975 E(IMPR)=9.565 E(VDW )=101.958 E(ELEC)=228.096 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=8.107 | | 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 480919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2380.546 E(kin)=6838.165 temperature=505.304 | | Etotal =-9218.711 grad(E)=34.425 E(BOND)=2027.243 E(ANGL)=1516.472 | | E(DIHE)=950.954 E(IMPR)=138.225 E(VDW )=758.245 E(ELEC)=-14667.208 | | E(HARM)=0.000 E(CDIH)=16.464 E(NCS )=0.000 E(NOE )=40.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2323.377 E(kin)=6792.306 temperature=501.915 | | Etotal =-9115.683 grad(E)=34.418 E(BOND)=2085.081 E(ANGL)=1603.472 | | E(DIHE)=956.508 E(IMPR)=133.061 E(VDW )=698.413 E(ELEC)=-14635.939 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=38.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.278 E(kin)=37.499 temperature=2.771 | | Etotal =59.718 grad(E)=0.232 E(BOND)=54.333 E(ANGL)=27.403 | | E(DIHE)=12.248 E(IMPR)=5.691 E(VDW )=33.197 E(ELEC)=64.415 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1893.940 E(kin)=6773.976 temperature=500.561 | | Etotal =-8667.916 grad(E)=34.929 E(BOND)=2148.652 E(ANGL)=1633.616 | | E(DIHE)=1012.514 E(IMPR)=141.513 E(VDW )=784.830 E(ELEC)=-14435.910 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=41.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=397.116 E(kin)=51.695 temperature=3.820 | | Etotal =398.377 grad(E)=0.524 E(BOND)=82.583 E(ANGL)=43.126 | | E(DIHE)=64.666 E(IMPR)=9.610 E(VDW )=101.594 E(ELEC)=227.444 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=8.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2366.636 E(kin)=6744.600 temperature=498.390 | | Etotal =-9111.236 grad(E)=34.231 E(BOND)=2036.592 E(ANGL)=1576.631 | | E(DIHE)=971.880 E(IMPR)=138.435 E(VDW )=748.032 E(ELEC)=-14618.583 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=32.262 | | 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)=-2381.104 E(kin)=6761.780 temperature=499.660 | | Etotal =-9142.883 grad(E)=34.331 E(BOND)=2077.584 E(ANGL)=1586.223 | | E(DIHE)=960.294 E(IMPR)=138.811 E(VDW )=776.802 E(ELEC)=-14725.404 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=37.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.880 E(kin)=34.360 temperature=2.539 | | Etotal =42.881 grad(E)=0.177 E(BOND)=44.203 E(ANGL)=31.056 | | E(DIHE)=9.728 E(IMPR)=1.722 E(VDW )=37.066 E(ELEC)=40.044 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1918.298 E(kin)=6773.366 temperature=500.516 | | Etotal =-8691.665 grad(E)=34.899 E(BOND)=2145.099 E(ANGL)=1631.247 | | E(DIHE)=1009.903 E(IMPR)=141.378 E(VDW )=784.428 E(ELEC)=-14450.385 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=41.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=401.414 E(kin)=51.037 temperature=3.771 | | Etotal =401.966 grad(E)=0.529 E(BOND)=82.563 E(ANGL)=43.838 | | E(DIHE)=64.085 E(IMPR)=9.393 E(VDW )=99.383 E(ELEC)=230.663 | | E(HARM)=0.000 E(CDIH)=2.559 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 485031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2275.319 E(kin)=6808.643 temperature=503.123 | | Etotal =-9083.961 grad(E)=34.385 E(BOND)=2039.580 E(ANGL)=1565.349 | | E(DIHE)=937.712 E(IMPR)=140.076 E(VDW )=664.109 E(ELEC)=-14477.570 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=43.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.333 E(kin)=6757.201 temperature=499.321 | | Etotal =-9051.535 grad(E)=34.397 E(BOND)=2080.413 E(ANGL)=1597.222 | | E(DIHE)=943.470 E(IMPR)=131.789 E(VDW )=720.745 E(ELEC)=-14569.619 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=39.298 | | 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)=39.575 E(kin)=29.966 temperature=2.214 | | Etotal =43.037 grad(E)=0.241 E(BOND)=39.804 E(ANGL)=32.351 | | E(DIHE)=10.145 E(IMPR)=6.202 E(VDW )=19.439 E(ELEC)=54.073 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=6.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1936.205 E(kin)=6772.596 temperature=500.459 | | Etotal =-8708.801 grad(E)=34.875 E(BOND)=2142.019 E(ANGL)=1629.627 | | E(DIHE)=1006.739 E(IMPR)=140.921 E(VDW )=781.396 E(ELEC)=-14456.063 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=41.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=399.935 E(kin)=50.353 temperature=3.721 | | Etotal =399.805 grad(E)=0.530 E(BOND)=82.202 E(ANGL)=43.961 | | E(DIHE)=64.159 E(IMPR)=9.488 E(VDW )=98.023 E(ELEC)=226.839 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=7.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2323.977 E(kin)=6778.229 temperature=500.875 | | Etotal =-9102.206 grad(E)=34.342 E(BOND)=2023.014 E(ANGL)=1594.942 | | E(DIHE)=950.692 E(IMPR)=133.892 E(VDW )=706.404 E(ELEC)=-14550.239 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=35.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.400 E(kin)=6771.543 temperature=500.381 | | Etotal =-9082.943 grad(E)=34.391 E(BOND)=2075.116 E(ANGL)=1573.757 | | E(DIHE)=950.755 E(IMPR)=130.504 E(VDW )=690.738 E(ELEC)=-14549.015 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=40.097 | | 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)=12.120 E(kin)=26.845 temperature=1.984 | | Etotal =27.106 grad(E)=0.202 E(BOND)=48.294 E(ANGL)=28.714 | | E(DIHE)=6.109 E(IMPR)=6.936 E(VDW )=37.662 E(ELEC)=43.857 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=4.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1953.259 E(kin)=6772.549 temperature=500.455 | | Etotal =-8725.808 grad(E)=34.853 E(BOND)=2138.978 E(ANGL)=1627.087 | | E(DIHE)=1004.195 E(IMPR)=140.448 E(VDW )=777.275 E(ELEC)=-14460.288 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=41.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=398.487 E(kin)=49.527 temperature=3.660 | | Etotal =398.353 grad(E)=0.529 E(BOND)=82.160 E(ANGL)=44.918 | | E(DIHE)=63.772 E(IMPR)=9.635 E(VDW )=97.943 E(ELEC)=222.664 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=7.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2373.688 E(kin)=6751.545 temperature=498.903 | | Etotal =-9125.233 grad(E)=34.008 E(BOND)=2070.590 E(ANGL)=1570.712 | | E(DIHE)=957.615 E(IMPR)=138.736 E(VDW )=624.077 E(ELEC)=-14533.261 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=42.160 | | 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)=-2390.178 E(kin)=6771.083 temperature=500.347 | | Etotal =-9161.261 grad(E)=34.287 E(BOND)=2071.071 E(ANGL)=1572.448 | | E(DIHE)=957.089 E(IMPR)=132.586 E(VDW )=642.497 E(ELEC)=-14579.151 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=37.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.213 E(kin)=39.464 temperature=2.916 | | Etotal =45.182 grad(E)=0.248 E(BOND)=46.128 E(ANGL)=27.106 | | E(DIHE)=4.976 E(IMPR)=3.954 E(VDW )=45.947 E(ELEC)=44.240 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1972.256 E(kin)=6772.485 temperature=500.451 | | Etotal =-8744.741 grad(E)=34.829 E(BOND)=2136.025 E(ANGL)=1624.711 | | E(DIHE)=1002.146 E(IMPR)=140.106 E(VDW )=771.415 E(ELEC)=-14465.456 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=40.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=399.847 E(kin)=49.134 temperature=3.631 | | Etotal =399.701 grad(E)=0.533 E(BOND)=82.104 E(ANGL)=45.673 | | E(DIHE)=63.114 E(IMPR)=9.594 E(VDW )=100.115 E(ELEC)=219.309 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=7.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2408.425 E(kin)=6823.016 temperature=504.185 | | Etotal =-9231.442 grad(E)=34.066 E(BOND)=2081.496 E(ANGL)=1548.495 | | E(DIHE)=947.022 E(IMPR)=147.240 E(VDW )=680.424 E(ELEC)=-14685.167 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=40.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2391.611 E(kin)=6772.746 temperature=500.470 | | Etotal =-9164.357 grad(E)=34.250 E(BOND)=2069.863 E(ANGL)=1575.981 | | E(DIHE)=948.371 E(IMPR)=145.509 E(VDW )=656.050 E(ELEC)=-14606.862 | | E(HARM)=0.000 E(CDIH)=5.673 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 50 steps ----------------------- | E(kin)+E(total)=26.170 E(kin)=31.944 temperature=2.360 | | Etotal =38.720 grad(E)=0.189 E(BOND)=44.394 E(ANGL)=15.293 | | E(DIHE)=2.927 E(IMPR)=5.641 E(VDW )=25.116 E(ELEC)=52.397 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1989.729 E(kin)=6772.496 temperature=500.452 | | Etotal =-8762.225 grad(E)=34.804 E(BOND)=2133.268 E(ANGL)=1622.681 | | E(DIHE)=999.906 E(IMPR)=140.331 E(VDW )=766.608 E(ELEC)=-14471.348 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=40.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=400.334 E(kin)=48.539 temperature=3.587 | | Etotal =400.246 grad(E)=0.536 E(BOND)=81.958 E(ANGL)=45.866 | | E(DIHE)=62.716 E(IMPR)=9.524 E(VDW )=100.812 E(ELEC)=216.806 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=7.647 | | 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 491631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2452.196 E(kin)=6733.310 temperature=497.556 | | Etotal =-9185.506 grad(E)=34.122 E(BOND)=2046.377 E(ANGL)=1598.221 | | E(DIHE)=961.465 E(IMPR)=145.472 E(VDW )=671.836 E(ELEC)=-14661.179 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=46.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.694 E(kin)=6769.801 temperature=500.252 | | Etotal =-9237.495 grad(E)=34.185 E(BOND)=2062.593 E(ANGL)=1558.340 | | E(DIHE)=958.041 E(IMPR)=141.906 E(VDW )=681.709 E(ELEC)=-14685.380 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=39.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.352 E(kin)=30.959 temperature=2.288 | | Etotal =33.061 grad(E)=0.176 E(BOND)=45.626 E(ANGL)=24.024 | | E(DIHE)=7.092 E(IMPR)=6.029 E(VDW )=58.025 E(ELEC)=72.498 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=5.047 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2008.847 E(kin)=6772.388 temperature=500.444 | | Etotal =-8781.235 grad(E)=34.780 E(BOND)=2130.441 E(ANGL)=1620.107 | | E(DIHE)=998.231 E(IMPR)=140.394 E(VDW )=763.212 E(ELEC)=-14479.909 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=40.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=403.302 E(kin)=47.963 temperature=3.544 | | Etotal =403.122 grad(E)=0.540 E(BOND)=81.997 E(ANGL)=46.921 | | E(DIHE)=62.010 E(IMPR)=9.414 E(VDW )=100.837 E(ELEC)=217.012 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2488.103 E(kin)=6815.788 temperature=503.651 | | Etotal =-9303.891 grad(E)=34.473 E(BOND)=2107.786 E(ANGL)=1539.749 | | E(DIHE)=962.025 E(IMPR)=126.613 E(VDW )=688.380 E(ELEC)=-14761.673 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=32.383 | | 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)=-2406.153 E(kin)=6773.913 temperature=500.556 | | Etotal =-9180.066 grad(E)=34.335 E(BOND)=2079.104 E(ANGL)=1573.229 | | E(DIHE)=963.407 E(IMPR)=137.110 E(VDW )=705.161 E(ELEC)=-14683.034 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=39.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.385 E(kin)=46.098 temperature=3.406 | | Etotal =59.272 grad(E)=0.233 E(BOND)=44.320 E(ANGL)=26.222 | | E(DIHE)=5.686 E(IMPR)=6.357 E(VDW )=13.008 E(ELEC)=48.798 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=5.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2024.128 E(kin)=6772.447 temperature=500.448 | | Etotal =-8796.575 grad(E)=34.763 E(BOND)=2128.467 E(ANGL)=1618.304 | | E(DIHE)=996.892 E(IMPR)=140.268 E(VDW )=760.979 E(ELEC)=-14487.722 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=40.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=402.822 E(kin)=47.893 temperature=3.539 | | Etotal =402.833 grad(E)=0.538 E(BOND)=81.474 E(ANGL)=47.166 | | E(DIHE)=61.184 E(IMPR)=9.336 E(VDW )=99.539 E(ELEC)=216.565 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2518.767 E(kin)=6697.435 temperature=494.905 | | Etotal =-9216.203 grad(E)=34.595 E(BOND)=2165.463 E(ANGL)=1541.325 | | E(DIHE)=945.442 E(IMPR)=122.118 E(VDW )=645.718 E(ELEC)=-14674.303 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=34.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2513.020 E(kin)=6767.434 temperature=500.077 | | Etotal =-9280.454 grad(E)=34.251 E(BOND)=2065.972 E(ANGL)=1551.482 | | E(DIHE)=954.514 E(IMPR)=132.583 E(VDW )=675.530 E(ELEC)=-14701.960 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=37.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.232 E(kin)=48.116 temperature=3.555 | | Etotal =61.481 grad(E)=0.183 E(BOND)=48.584 E(ANGL)=35.358 | | E(DIHE)=3.137 E(IMPR)=5.603 E(VDW )=13.241 E(ELEC)=50.029 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.898 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2042.236 E(kin)=6772.261 temperature=500.434 | | Etotal =-8814.497 grad(E)=34.744 E(BOND)=2126.152 E(ANGL)=1615.829 | | E(DIHE)=995.322 E(IMPR)=139.983 E(VDW )=757.815 E(ELEC)=-14495.656 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=40.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=406.025 E(kin)=47.911 temperature=3.540 | | Etotal =405.900 grad(E)=0.538 E(BOND)=81.356 E(ANGL)=48.454 | | E(DIHE)=60.574 E(IMPR)=9.338 E(VDW )=99.036 E(ELEC)=216.548 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=7.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2397.003 E(kin)=6793.889 temperature=502.032 | | Etotal =-9190.892 grad(E)=34.180 E(BOND)=2092.356 E(ANGL)=1590.162 | | E(DIHE)=946.343 E(IMPR)=142.165 E(VDW )=662.294 E(ELEC)=-14664.536 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=33.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2471.668 E(kin)=6752.505 temperature=498.974 | | Etotal =-9224.173 grad(E)=34.274 E(BOND)=2068.805 E(ANGL)=1556.498 | | E(DIHE)=949.780 E(IMPR)=137.180 E(VDW )=642.326 E(ELEC)=-14622.463 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=40.151 | | 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)=41.397 E(kin)=35.993 temperature=2.660 | | Etotal =57.261 grad(E)=0.249 E(BOND)=43.211 E(ANGL)=23.417 | | E(DIHE)=3.399 E(IMPR)=5.250 E(VDW )=38.492 E(ELEC)=35.874 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2057.572 E(kin)=6771.555 temperature=500.382 | | Etotal =-8829.128 grad(E)=34.727 E(BOND)=2124.104 E(ANGL)=1613.710 | | E(DIHE)=993.696 E(IMPR)=139.883 E(VDW )=753.690 E(ELEC)=-14500.185 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=40.649 | | 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 1400 steps ----------------------- | E(kin)+E(total)=406.670 E(kin)=47.678 temperature=3.523 | | Etotal =405.916 grad(E)=0.537 E(BOND)=81.008 E(ANGL)=49.038 | | E(DIHE)=60.084 E(IMPR)=9.238 E(VDW )=99.850 E(ELEC)=214.051 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=7.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2373.937 E(kin)=6777.445 temperature=500.817 | | Etotal =-9151.382 grad(E)=34.279 E(BOND)=2101.714 E(ANGL)=1574.590 | | E(DIHE)=956.741 E(IMPR)=128.896 E(VDW )=756.899 E(ELEC)=-14708.768 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=34.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.594 E(kin)=6763.294 temperature=499.772 | | Etotal =-9123.888 grad(E)=34.390 E(BOND)=2087.483 E(ANGL)=1580.194 | | E(DIHE)=943.918 E(IMPR)=139.050 E(VDW )=667.749 E(ELEC)=-14582.844 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=35.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.431 E(kin)=36.867 temperature=2.724 | | Etotal =43.207 grad(E)=0.194 E(BOND)=37.577 E(ANGL)=26.837 | | E(DIHE)=4.035 E(IMPR)=8.620 E(VDW )=35.162 E(ELEC)=55.780 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.226 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2068.021 E(kin)=6771.271 temperature=500.361 | | Etotal =-8839.292 grad(E)=34.715 E(BOND)=2122.841 E(ANGL)=1612.555 | | E(DIHE)=991.979 E(IMPR)=139.854 E(VDW )=750.727 E(ELEC)=-14503.036 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=40.482 | | 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 1450 steps ----------------------- | E(kin)+E(total)=403.443 E(kin)=47.370 temperature=3.500 | | Etotal =402.546 grad(E)=0.533 E(BOND)=80.184 E(ANGL)=48.827 | | E(DIHE)=59.738 E(IMPR)=9.219 E(VDW )=99.573 E(ELEC)=211.123 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2446.298 E(kin)=6766.719 temperature=500.025 | | Etotal =-9213.017 grad(E)=34.377 E(BOND)=2098.287 E(ANGL)=1577.056 | | E(DIHE)=946.827 E(IMPR)=140.239 E(VDW )=691.482 E(ELEC)=-14721.881 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=51.812 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2389.998 E(kin)=6775.643 temperature=500.684 | | Etotal =-9165.641 grad(E)=34.387 E(BOND)=2089.434 E(ANGL)=1567.770 | | E(DIHE)=946.318 E(IMPR)=140.872 E(VDW )=691.549 E(ELEC)=-14645.665 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=38.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.271 E(kin)=38.839 temperature=2.870 | | Etotal =50.227 grad(E)=0.207 E(BOND)=33.268 E(ANGL)=29.478 | | E(DIHE)=6.098 E(IMPR)=4.298 E(VDW )=44.213 E(ELEC)=54.646 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=5.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2078.754 E(kin)=6771.416 temperature=500.372 | | Etotal =-8850.170 grad(E)=34.704 E(BOND)=2121.728 E(ANGL)=1611.062 | | E(DIHE)=990.457 E(IMPR)=139.888 E(VDW )=748.754 E(ELEC)=-14507.790 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=40.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=400.892 E(kin)=47.117 temperature=3.482 | | Etotal =400.197 grad(E)=0.529 E(BOND)=79.297 E(ANGL)=48.971 | | E(DIHE)=59.313 E(IMPR)=9.100 E(VDW )=98.804 E(ELEC)=209.385 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2356.236 E(kin)=6752.307 temperature=498.960 | | Etotal =-9108.544 grad(E)=34.366 E(BOND)=2101.907 E(ANGL)=1595.213 | | E(DIHE)=938.320 E(IMPR)=145.272 E(VDW )=601.115 E(ELEC)=-14552.287 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=59.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.355 E(kin)=6754.658 temperature=499.133 | | Etotal =-9159.012 grad(E)=34.336 E(BOND)=2085.488 E(ANGL)=1564.542 | | E(DIHE)=946.067 E(IMPR)=132.841 E(VDW )=638.443 E(ELEC)=-14573.875 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=42.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.159 E(kin)=32.843 temperature=2.427 | | Etotal =47.263 grad(E)=0.205 E(BOND)=39.808 E(ANGL)=30.772 | | E(DIHE)=5.182 E(IMPR)=5.109 E(VDW )=31.936 E(ELEC)=69.813 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=7.888 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2089.257 E(kin)=6770.876 temperature=500.332 | | Etotal =-8860.133 grad(E)=34.692 E(BOND)=2120.559 E(ANGL)=1609.561 | | E(DIHE)=989.025 E(IMPR)=139.661 E(VDW )=745.196 E(ELEC)=-14509.922 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=40.504 | | 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 1550 steps ----------------------- | E(kin)+E(total)=398.597 E(kin)=46.819 temperature=3.460 | | Etotal =397.544 grad(E)=0.525 E(BOND)=78.595 E(ANGL)=49.183 | | E(DIHE)=58.881 E(IMPR)=9.084 E(VDW )=99.298 E(ELEC)=206.691 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2338.001 E(kin)=6819.418 temperature=503.919 | | Etotal =-9157.418 grad(E)=34.483 E(BOND)=2101.394 E(ANGL)=1562.931 | | E(DIHE)=915.441 E(IMPR)=124.360 E(VDW )=606.666 E(ELEC)=-14508.658 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=39.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2359.198 E(kin)=6766.468 temperature=500.006 | | Etotal =-9125.667 grad(E)=34.369 E(BOND)=2081.696 E(ANGL)=1580.147 | | E(DIHE)=928.658 E(IMPR)=135.923 E(VDW )=641.901 E(ELEC)=-14543.178 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=45.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.680 E(kin)=33.530 temperature=2.478 | | Etotal =36.658 grad(E)=0.246 E(BOND)=40.749 E(ANGL)=30.671 | | E(DIHE)=6.373 E(IMPR)=5.135 E(VDW )=29.526 E(ELEC)=31.627 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=10.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2097.693 E(kin)=6770.738 temperature=500.322 | | Etotal =-8868.431 grad(E)=34.682 E(BOND)=2119.344 E(ANGL)=1608.642 | | E(DIHE)=987.139 E(IMPR)=139.544 E(VDW )=741.968 E(ELEC)=-14510.961 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=40.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=395.133 E(kin)=46.467 temperature=3.434 | | Etotal =394.054 grad(E)=0.522 E(BOND)=77.986 E(ANGL)=48.979 | | E(DIHE)=58.909 E(IMPR)=9.011 E(VDW )=99.510 E(ELEC)=203.595 | | E(HARM)=0.000 E(CDIH)=2.654 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 | ------------------------------------------------------------------------------- NBONDS: found 492281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2322.466 E(kin)=6753.906 temperature=499.078 | | Etotal =-9076.373 grad(E)=34.626 E(BOND)=2090.905 E(ANGL)=1553.281 | | E(DIHE)=948.300 E(IMPR)=132.460 E(VDW )=671.726 E(ELEC)=-14527.039 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=50.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2369.121 E(kin)=6763.211 temperature=499.765 | | Etotal =-9132.331 grad(E)=34.352 E(BOND)=2079.007 E(ANGL)=1558.299 | | E(DIHE)=934.432 E(IMPR)=123.410 E(VDW )=640.949 E(ELEC)=-14512.175 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=39.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.274 E(kin)=51.783 temperature=3.826 | | Etotal =54.881 grad(E)=0.241 E(BOND)=39.233 E(ANGL)=29.134 | | E(DIHE)=12.159 E(IMPR)=4.946 E(VDW )=20.644 E(ELEC)=26.565 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=5.772 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2105.918 E(kin)=6770.510 temperature=500.305 | | Etotal =-8876.428 grad(E)=34.672 E(BOND)=2118.122 E(ANGL)=1607.117 | | E(DIHE)=985.542 E(IMPR)=139.055 E(VDW )=738.906 E(ELEC)=-14510.998 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=40.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=391.899 E(kin)=46.655 temperature=3.448 | | Etotal =390.783 grad(E)=0.519 E(BOND)=77.408 E(ANGL)=49.259 | | E(DIHE)=58.747 E(IMPR)=9.334 E(VDW )=99.574 E(ELEC)=200.540 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=7.451 | | 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 490720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2323.538 E(kin)=6700.760 temperature=495.151 | | Etotal =-9024.298 grad(E)=34.552 E(BOND)=2057.270 E(ANGL)=1574.741 | | E(DIHE)=938.322 E(IMPR)=149.434 E(VDW )=579.245 E(ELEC)=-14364.949 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=37.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2329.692 E(kin)=6764.665 temperature=499.873 | | Etotal =-9094.357 grad(E)=34.411 E(BOND)=2090.704 E(ANGL)=1549.785 | | E(DIHE)=945.216 E(IMPR)=136.861 E(VDW )=596.220 E(ELEC)=-14457.822 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=40.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.399 E(kin)=30.907 temperature=2.284 | | Etotal =31.461 grad(E)=0.212 E(BOND)=41.859 E(ANGL)=33.164 | | E(DIHE)=6.126 E(IMPR)=5.151 E(VDW )=32.297 E(ELEC)=49.370 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=7.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2112.500 E(kin)=6770.338 temperature=500.292 | | Etotal =-8882.838 grad(E)=34.665 E(BOND)=2117.316 E(ANGL)=1605.430 | | E(DIHE)=984.356 E(IMPR)=138.991 E(VDW )=734.710 E(ELEC)=-14509.434 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=40.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=387.943 E(kin)=46.279 temperature=3.420 | | Etotal =386.787 grad(E)=0.514 E(BOND)=76.738 E(ANGL)=49.812 | | E(DIHE)=58.285 E(IMPR)=9.246 E(VDW )=101.169 E(ELEC)=197.954 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2343.595 E(kin)=6825.503 temperature=504.368 | | Etotal =-9169.098 grad(E)=34.370 E(BOND)=2025.350 E(ANGL)=1502.353 | | E(DIHE)=955.909 E(IMPR)=140.873 E(VDW )=559.588 E(ELEC)=-14398.503 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=39.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2311.771 E(kin)=6772.011 temperature=500.416 | | Etotal =-9083.782 grad(E)=34.491 E(BOND)=2082.744 E(ANGL)=1546.098 | | E(DIHE)=945.457 E(IMPR)=132.065 E(VDW )=553.001 E(ELEC)=-14386.879 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=38.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.416 E(kin)=33.383 temperature=2.467 | | Etotal =37.016 grad(E)=0.208 E(BOND)=41.951 E(ANGL)=23.369 | | E(DIHE)=9.028 E(IMPR)=6.337 E(VDW )=29.790 E(ELEC)=36.334 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=6.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2118.193 E(kin)=6770.386 temperature=500.296 | | Etotal =-8888.579 grad(E)=34.660 E(BOND)=2116.328 E(ANGL)=1603.735 | | E(DIHE)=983.244 E(IMPR)=138.793 E(VDW )=729.518 E(ELEC)=-14505.932 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=40.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=383.807 E(kin)=45.962 temperature=3.396 | | Etotal =382.740 grad(E)=0.509 E(BOND)=76.184 E(ANGL)=50.236 | | E(DIHE)=57.831 E(IMPR)=9.248 E(VDW )=104.329 E(ELEC)=196.268 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=7.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2335.593 E(kin)=6777.722 temperature=500.838 | | Etotal =-9113.315 grad(E)=34.535 E(BOND)=2063.771 E(ANGL)=1517.895 | | E(DIHE)=957.982 E(IMPR)=125.988 E(VDW )=682.193 E(ELEC)=-14501.239 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=35.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2346.784 E(kin)=6764.363 temperature=499.851 | | Etotal =-9111.147 grad(E)=34.535 E(BOND)=2100.908 E(ANGL)=1527.536 | | E(DIHE)=946.854 E(IMPR)=134.626 E(VDW )=634.958 E(ELEC)=-14500.897 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=39.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.266 E(kin)=29.888 temperature=2.209 | | Etotal =32.035 grad(E)=0.237 E(BOND)=35.692 E(ANGL)=27.183 | | E(DIHE)=6.262 E(IMPR)=8.369 E(VDW )=40.692 E(ELEC)=48.901 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2124.543 E(kin)=6770.218 temperature=500.283 | | Etotal =-8894.761 grad(E)=34.656 E(BOND)=2115.899 E(ANGL)=1601.618 | | E(DIHE)=982.233 E(IMPR)=138.677 E(VDW )=726.891 E(ELEC)=-14505.792 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=40.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=380.306 E(kin)=45.602 temperature=3.370 | | Etotal =379.193 grad(E)=0.504 E(BOND)=75.396 E(ANGL)=51.292 | | E(DIHE)=57.345 E(IMPR)=9.250 E(VDW )=104.258 E(ELEC)=193.696 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=7.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2224.037 E(kin)=6809.820 temperature=503.210 | | Etotal =-9033.857 grad(E)=34.765 E(BOND)=2100.209 E(ANGL)=1569.175 | | E(DIHE)=958.894 E(IMPR)=129.831 E(VDW )=647.829 E(ELEC)=-14473.723 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=29.421 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2260.794 E(kin)=6753.700 temperature=499.063 | | Etotal =-9014.494 grad(E)=34.637 E(BOND)=2110.379 E(ANGL)=1560.933 | | E(DIHE)=952.251 E(IMPR)=132.546 E(VDW )=696.192 E(ELEC)=-14506.890 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=34.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.430 E(kin)=32.228 temperature=2.382 | | Etotal =44.897 grad(E)=0.285 E(BOND)=42.580 E(ANGL)=22.193 | | E(DIHE)=5.273 E(IMPR)=7.122 E(VDW )=26.564 E(ELEC)=42.665 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=5.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2128.225 E(kin)=6769.772 temperature=500.250 | | Etotal =-8897.997 grad(E)=34.656 E(BOND)=2115.750 E(ANGL)=1600.519 | | E(DIHE)=981.423 E(IMPR)=138.511 E(VDW )=726.062 E(ELEC)=-14505.822 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=40.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=375.844 E(kin)=45.372 temperature=3.353 | | Etotal =374.610 grad(E)=0.499 E(BOND)=74.704 E(ANGL)=51.153 | | E(DIHE)=56.780 E(IMPR)=9.252 E(VDW )=103.052 E(ELEC)=191.189 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=7.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2419.818 E(kin)=6770.825 temperature=500.328 | | Etotal =-9190.643 grad(E)=34.036 E(BOND)=2067.260 E(ANGL)=1513.448 | | E(DIHE)=935.590 E(IMPR)=129.723 E(VDW )=598.193 E(ELEC)=-14479.026 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=41.304 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.783 E(kin)=6788.328 temperature=501.621 | | Etotal =-9147.111 grad(E)=34.534 E(BOND)=2103.396 E(ANGL)=1549.032 | | E(DIHE)=944.413 E(IMPR)=133.271 E(VDW )=673.510 E(ELEC)=-14589.351 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=33.552 | | 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)=46.965 E(kin)=36.165 temperature=2.672 | | Etotal =41.711 grad(E)=0.319 E(BOND)=35.767 E(ANGL)=26.785 | | E(DIHE)=6.908 E(IMPR)=2.650 E(VDW )=45.208 E(ELEC)=58.357 | | E(HARM)=0.000 E(CDIH)=3.032 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2134.293 E(kin)=6770.260 temperature=500.286 | | Etotal =-8904.553 grad(E)=34.652 E(BOND)=2115.425 E(ANGL)=1599.164 | | E(DIHE)=980.449 E(IMPR)=138.373 E(VDW )=724.679 E(ELEC)=-14508.020 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=40.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=372.775 E(kin)=45.251 temperature=3.344 | | Etotal =371.854 grad(E)=0.496 E(BOND)=73.969 E(ANGL)=51.328 | | E(DIHE)=56.351 E(IMPR)=9.178 E(VDW )=102.298 E(ELEC)=189.367 | | E(HARM)=0.000 E(CDIH)=2.646 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 484985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2362.761 E(kin)=6739.341 temperature=498.002 | | Etotal =-9102.102 grad(E)=34.532 E(BOND)=2074.631 E(ANGL)=1542.688 | | E(DIHE)=922.759 E(IMPR)=123.445 E(VDW )=483.615 E(ELEC)=-14295.000 | | E(HARM)=0.000 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=44.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.602 E(kin)=6759.545 temperature=499.495 | | Etotal =-9111.147 grad(E)=34.575 E(BOND)=2097.108 E(ANGL)=1557.962 | | E(DIHE)=929.282 E(IMPR)=137.732 E(VDW )=553.293 E(ELEC)=-14432.482 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=41.747 | | 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)=36.690 E(kin)=47.166 temperature=3.485 | | Etotal =50.728 grad(E)=0.209 E(BOND)=37.180 E(ANGL)=25.516 | | E(DIHE)=7.413 E(IMPR)=6.438 E(VDW )=43.235 E(ELEC)=68.306 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=3.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2139.865 E(kin)=6769.986 temperature=500.266 | | Etotal =-8909.850 grad(E)=34.650 E(BOND)=2114.955 E(ANGL)=1598.107 | | E(DIHE)=979.137 E(IMPR)=138.357 E(VDW )=720.284 E(ELEC)=-14506.083 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=40.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=369.611 E(kin)=45.333 temperature=3.350 | | Etotal =368.595 grad(E)=0.490 E(BOND)=73.314 E(ANGL)=51.246 | | E(DIHE)=56.221 E(IMPR)=9.119 E(VDW )=104.777 E(ELEC)=187.623 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2233.835 E(kin)=6705.612 temperature=495.509 | | Etotal =-8939.446 grad(E)=34.670 E(BOND)=2103.410 E(ANGL)=1540.052 | | E(DIHE)=951.987 E(IMPR)=138.801 E(VDW )=640.663 E(ELEC)=-14359.060 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=41.130 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2255.748 E(kin)=6749.300 temperature=498.737 | | Etotal =-9005.048 grad(E)=34.737 E(BOND)=2107.272 E(ANGL)=1557.179 | | E(DIHE)=945.457 E(IMPR)=131.650 E(VDW )=577.617 E(ELEC)=-14374.904 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=46.098 | | 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)=34.585 E(kin)=40.112 temperature=2.964 | | Etotal =36.954 grad(E)=0.200 E(BOND)=39.246 E(ANGL)=29.048 | | E(DIHE)=8.298 E(IMPR)=6.065 E(VDW )=34.838 E(ELEC)=45.641 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=5.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2142.762 E(kin)=6769.468 temperature=500.228 | | Etotal =-8912.230 grad(E)=34.653 E(BOND)=2114.763 E(ANGL)=1597.084 | | E(DIHE)=978.295 E(IMPR)=138.189 E(VDW )=716.718 E(ELEC)=-14502.804 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=40.356 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=365.451 E(kin)=45.325 temperature=3.349 | | Etotal =364.308 grad(E)=0.486 E(BOND)=72.667 E(ANGL)=51.209 | | E(DIHE)=55.778 E(IMPR)=9.115 E(VDW )=105.973 E(ELEC)=186.531 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.342 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4540 SELRPN: 0 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.00330 0.01606 -0.04549 ang. mom. [amu A/ps] :-161502.70539-204205.77379 79494.36677 kin. ener. [Kcal/mol] : 0.63441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 9313 exclusions, 2702 interactions(1-4) and 6611 GB exclusions NBONDS: found 484802 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)=-1346.722 E(kin)=6896.377 temperature=509.606 | | Etotal =-8243.099 grad(E)=34.358 E(BOND)=2076.514 E(ANGL)=1573.117 | | E(DIHE)=1586.645 E(IMPR)=194.322 E(VDW )=640.663 E(ELEC)=-14359.060 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=41.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1538.264 E(kin)=6769.558 temperature=500.234 | | Etotal =-8307.822 grad(E)=34.825 E(BOND)=2141.611 E(ANGL)=1592.391 | | E(DIHE)=1501.670 E(IMPR)=156.955 E(VDW )=617.141 E(ELEC)=-14371.486 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=48.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.055 E(kin)=6789.035 temperature=501.674 | | Etotal =-8291.090 grad(E)=35.131 E(BOND)=2115.422 E(ANGL)=1621.879 | | E(DIHE)=1523.224 E(IMPR)=168.985 E(VDW )=622.040 E(ELEC)=-14385.753 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=38.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.160 E(kin)=63.313 temperature=4.678 | | Etotal =79.791 grad(E)=0.535 E(BOND)=42.270 E(ANGL)=43.735 | | E(DIHE)=22.192 E(IMPR)=9.415 E(VDW )=12.669 E(ELEC)=44.782 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=8.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1501.687 E(kin)=6820.771 temperature=504.019 | | Etotal =-8322.458 grad(E)=34.592 E(BOND)=2073.601 E(ANGL)=1583.635 | | E(DIHE)=1488.541 E(IMPR)=150.326 E(VDW )=577.133 E(ELEC)=-14248.125 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=44.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1508.199 E(kin)=6762.158 temperature=499.688 | | Etotal =-8270.356 grad(E)=35.114 E(BOND)=2111.269 E(ANGL)=1596.892 | | E(DIHE)=1496.317 E(IMPR)=160.260 E(VDW )=595.507 E(ELEC)=-14282.615 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=46.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.131 E(kin)=54.593 temperature=4.034 | | Etotal =60.524 grad(E)=0.577 E(BOND)=34.170 E(ANGL)=44.660 | | E(DIHE)=4.910 E(IMPR)=6.290 E(VDW )=37.442 E(ELEC)=60.029 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1505.127 E(kin)=6775.596 temperature=500.681 | | Etotal =-8280.723 grad(E)=35.123 E(BOND)=2113.345 E(ANGL)=1609.385 | | E(DIHE)=1509.771 E(IMPR)=164.622 E(VDW )=608.773 E(ELEC)=-14334.184 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=42.641 | | 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 100 steps ----------------------- | E(kin)+E(total)=53.743 E(kin)=60.622 temperature=4.480 | | Etotal =71.571 grad(E)=0.557 E(BOND)=38.490 E(ANGL)=45.932 | | E(DIHE)=20.959 E(IMPR)=9.118 E(VDW )=30.939 E(ELEC)=73.917 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=8.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1565.706 E(kin)=6751.292 temperature=498.885 | | Etotal =-8316.998 grad(E)=35.493 E(BOND)=2133.080 E(ANGL)=1628.590 | | E(DIHE)=1516.937 E(IMPR)=148.501 E(VDW )=698.107 E(ELEC)=-14472.599 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=27.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.940 E(kin)=6775.459 temperature=500.671 | | Etotal =-8278.399 grad(E)=35.153 E(BOND)=2114.718 E(ANGL)=1605.106 | | E(DIHE)=1502.073 E(IMPR)=156.938 E(VDW )=589.607 E(ELEC)=-14287.005 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=36.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.984 E(kin)=42.127 temperature=3.113 | | Etotal =56.552 grad(E)=0.354 E(BOND)=34.810 E(ANGL)=34.131 | | E(DIHE)=13.771 E(IMPR)=6.990 E(VDW )=65.631 E(ELEC)=100.036 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=6.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1504.398 E(kin)=6775.551 temperature=500.677 | | Etotal =-8279.949 grad(E)=35.133 E(BOND)=2113.803 E(ANGL)=1607.959 | | E(DIHE)=1507.205 E(IMPR)=162.061 E(VDW )=602.384 E(ELEC)=-14318.458 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=40.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=47.398 E(kin)=55.151 temperature=4.075 | | Etotal =66.949 grad(E)=0.499 E(BOND)=37.309 E(ANGL)=42.413 | | E(DIHE)=19.216 E(IMPR)=9.210 E(VDW )=46.428 E(ELEC)=86.446 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=8.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1666.935 E(kin)=6781.695 temperature=501.131 | | Etotal =-8448.631 grad(E)=35.194 E(BOND)=2058.509 E(ANGL)=1627.833 | | E(DIHE)=1499.409 E(IMPR)=154.638 E(VDW )=709.124 E(ELEC)=-14549.752 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=43.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.195 E(kin)=6779.058 temperature=500.936 | | Etotal =-8425.253 grad(E)=34.952 E(BOND)=2109.467 E(ANGL)=1595.768 | | E(DIHE)=1506.066 E(IMPR)=152.987 E(VDW )=701.919 E(ELEC)=-14534.828 | | E(HARM)=0.000 E(CDIH)=4.302 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.600 E(kin)=40.733 temperature=3.010 | | Etotal =49.763 grad(E)=0.332 E(BOND)=33.470 E(ANGL)=29.571 | | E(DIHE)=7.922 E(IMPR)=6.270 E(VDW )=43.658 E(ELEC)=48.403 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=6.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1539.847 E(kin)=6776.428 temperature=500.742 | | Etotal =-8316.275 grad(E)=35.087 E(BOND)=2112.719 E(ANGL)=1604.911 | | E(DIHE)=1506.920 E(IMPR)=159.793 E(VDW )=627.268 E(ELEC)=-14372.550 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=40.198 | | 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 200 steps ----------------------- | E(kin)+E(total)=76.465 E(kin)=51.945 temperature=3.838 | | Etotal =89.103 grad(E)=0.469 E(BOND)=36.436 E(ANGL)=39.945 | | E(DIHE)=17.113 E(IMPR)=9.428 E(VDW )=62.855 E(ELEC)=122.345 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=7.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.00339 -0.02125 -0.00419 ang. mom. [amu A/ps] : 10298.86201 45654.52294-149317.24453 kin. ener. [Kcal/mol] : 0.13039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-2027.777 E(kin)=6352.249 temperature=469.398 | | Etotal =-8380.026 grad(E)=34.831 E(BOND)=2030.458 E(ANGL)=1662.634 | | E(DIHE)=1499.409 E(IMPR)=216.494 E(VDW )=709.124 E(ELEC)=-14549.752 | | E(HARM)=0.000 E(CDIH)=8.356 E(NCS )=0.000 E(NOE )=43.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2290.527 E(kin)=6450.729 temperature=476.675 | | Etotal =-8741.256 grad(E)=34.221 E(BOND)=2005.535 E(ANGL)=1518.847 | | E(DIHE)=1487.026 E(IMPR)=179.281 E(VDW )=732.323 E(ELEC)=-14704.062 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=37.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2154.653 E(kin)=6462.493 temperature=477.544 | | Etotal =-8617.145 grad(E)=34.392 E(BOND)=2019.807 E(ANGL)=1569.738 | | E(DIHE)=1484.434 E(IMPR)=187.275 E(VDW )=682.435 E(ELEC)=-14607.069 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=42.218 | | 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 50 steps ----------------------- | E(kin)+E(total)=93.126 E(kin)=52.126 temperature=3.852 | | Etotal =105.824 grad(E)=0.422 E(BOND)=41.634 E(ANGL)=39.388 | | E(DIHE)=9.345 E(IMPR)=11.364 E(VDW )=30.176 E(ELEC)=61.359 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=4.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2338.330 E(kin)=6455.077 temperature=476.996 | | Etotal =-8793.406 grad(E)=33.912 E(BOND)=1998.585 E(ANGL)=1515.219 | | E(DIHE)=1496.858 E(IMPR)=174.243 E(VDW )=713.038 E(ELEC)=-14736.615 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=41.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.942 E(kin)=6433.536 temperature=475.404 | | Etotal =-8753.478 grad(E)=34.179 E(BOND)=1998.947 E(ANGL)=1526.532 | | E(DIHE)=1488.784 E(IMPR)=179.130 E(VDW )=677.426 E(ELEC)=-14668.212 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=39.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.723 E(kin)=48.462 temperature=3.581 | | Etotal =51.233 grad(E)=0.414 E(BOND)=34.868 E(ANGL)=35.447 | | E(DIHE)=4.883 E(IMPR)=7.555 E(VDW )=44.344 E(ELEC)=56.855 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=4.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2237.297 E(kin)=6448.014 temperature=476.474 | | Etotal =-8685.312 grad(E)=34.286 E(BOND)=2009.377 E(ANGL)=1548.135 | | E(DIHE)=1486.609 E(IMPR)=183.203 E(VDW )=679.930 E(ELEC)=-14637.640 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=40.992 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.411 E(kin)=52.368 temperature=3.870 | | Etotal =107.510 grad(E)=0.431 E(BOND)=39.792 E(ANGL)=43.251 | | E(DIHE)=7.766 E(IMPR)=10.473 E(VDW )=38.010 E(ELEC)=66.583 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2336.665 E(kin)=6523.050 temperature=482.019 | | Etotal =-8859.715 grad(E)=33.753 E(BOND)=1983.717 E(ANGL)=1509.691 | | E(DIHE)=1485.870 E(IMPR)=187.654 E(VDW )=645.180 E(ELEC)=-14734.015 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=56.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2381.899 E(kin)=6429.230 temperature=475.086 | | Etotal =-8811.129 grad(E)=34.054 E(BOND)=1993.116 E(ANGL)=1510.079 | | E(DIHE)=1487.008 E(IMPR)=173.836 E(VDW )=639.332 E(ELEC)=-14665.722 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=45.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.471 E(kin)=52.228 temperature=3.859 | | Etotal =59.381 grad(E)=0.417 E(BOND)=41.267 E(ANGL)=42.685 | | E(DIHE)=7.849 E(IMPR)=12.007 E(VDW )=37.486 E(ELEC)=51.775 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2285.498 E(kin)=6441.753 temperature=476.011 | | Etotal =-8727.251 grad(E)=34.209 E(BOND)=2003.957 E(ANGL)=1535.450 | | E(DIHE)=1486.742 E(IMPR)=180.080 E(VDW )=666.397 E(ELEC)=-14647.001 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=42.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.918 E(kin)=53.066 temperature=3.921 | | Etotal =111.350 grad(E)=0.440 E(BOND)=41.012 E(ANGL)=46.650 | | E(DIHE)=7.796 E(IMPR)=11.861 E(VDW )=42.401 E(ELEC)=63.438 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2345.362 E(kin)=6450.877 temperature=476.686 | | Etotal =-8796.239 grad(E)=34.006 E(BOND)=1998.441 E(ANGL)=1556.098 | | E(DIHE)=1492.066 E(IMPR)=183.163 E(VDW )=671.780 E(ELEC)=-14749.914 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=49.981 | | 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)=-2348.627 E(kin)=6428.376 temperature=475.023 | | Etotal =-8777.004 grad(E)=34.144 E(BOND)=1998.371 E(ANGL)=1539.793 | | E(DIHE)=1493.913 E(IMPR)=182.599 E(VDW )=684.944 E(ELEC)=-14724.735 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=43.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.932 E(kin)=34.226 temperature=2.529 | | Etotal =33.372 grad(E)=0.147 E(BOND)=33.113 E(ANGL)=27.942 | | E(DIHE)=4.029 E(IMPR)=5.656 E(VDW )=19.966 E(ELEC)=26.346 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=6.833 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2301.280 E(kin)=6438.409 temperature=475.764 | | Etotal =-8739.689 grad(E)=34.192 E(BOND)=2002.560 E(ANGL)=1536.536 | | E(DIHE)=1488.535 E(IMPR)=180.710 E(VDW )=671.034 E(ELEC)=-14666.434 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=42.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.881 E(kin)=49.380 temperature=3.649 | | Etotal =100.208 grad(E)=0.389 E(BOND)=39.262 E(ANGL)=42.789 | | E(DIHE)=7.700 E(IMPR)=10.710 E(VDW )=38.892 E(ELEC)=65.763 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=5.756 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.04580 -0.01736 -0.02906 ang. mom. [amu A/ps] :-325916.15844-120869.49948 191949.92570 kin. ener. [Kcal/mol] : 0.87998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-2682.438 E(kin)=6029.660 temperature=445.560 | | Etotal =-8712.098 grad(E)=33.751 E(BOND)=1974.190 E(ANGL)=1591.226 | | E(DIHE)=1492.066 E(IMPR)=256.428 E(VDW )=671.780 E(ELEC)=-14749.914 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=49.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2907.423 E(kin)=6081.420 temperature=449.385 | | Etotal =-8988.843 grad(E)=33.018 E(BOND)=1943.051 E(ANGL)=1480.160 | | E(DIHE)=1479.018 E(IMPR)=222.607 E(VDW )=793.684 E(ELEC)=-14956.720 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=41.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2815.838 E(kin)=6118.558 temperature=452.129 | | Etotal =-8934.396 grad(E)=33.155 E(BOND)=1937.146 E(ANGL)=1480.530 | | E(DIHE)=1491.135 E(IMPR)=223.261 E(VDW )=701.582 E(ELEC)=-14823.105 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=51.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.564 E(kin)=50.243 temperature=3.713 | | Etotal =98.590 grad(E)=0.461 E(BOND)=31.183 E(ANGL)=43.399 | | E(DIHE)=7.035 E(IMPR)=9.035 E(VDW )=48.261 E(ELEC)=80.141 | | E(HARM)=0.000 E(CDIH)=1.557 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 | ------------------------------------------------------------------------------- NBONDS: found 490848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3017.615 E(kin)=6125.291 temperature=452.626 | | Etotal =-9142.906 grad(E)=32.558 E(BOND)=1914.210 E(ANGL)=1400.587 | | E(DIHE)=1482.988 E(IMPR)=183.720 E(VDW )=692.866 E(ELEC)=-14862.238 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=37.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2979.350 E(kin)=6103.253 temperature=450.998 | | Etotal =-9082.603 grad(E)=32.933 E(BOND)=1923.759 E(ANGL)=1441.520 | | E(DIHE)=1483.441 E(IMPR)=200.678 E(VDW )=720.510 E(ELEC)=-14896.618 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=39.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.479 E(kin)=46.984 temperature=3.472 | | Etotal =59.093 grad(E)=0.464 E(BOND)=37.768 E(ANGL)=40.414 | | E(DIHE)=4.784 E(IMPR)=14.444 E(VDW )=29.637 E(ELEC)=41.056 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=4.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2897.594 E(kin)=6110.905 temperature=451.564 | | Etotal =-9008.500 grad(E)=33.044 E(BOND)=1930.453 E(ANGL)=1461.025 | | E(DIHE)=1487.288 E(IMPR)=211.969 E(VDW )=711.046 E(ELEC)=-14859.861 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=45.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.997 E(kin)=49.239 temperature=3.639 | | Etotal =109.988 grad(E)=0.476 E(BOND)=35.274 E(ANGL)=46.248 | | E(DIHE)=7.141 E(IMPR)=16.511 E(VDW )=41.150 E(ELEC)=73.520 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=7.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3026.743 E(kin)=6128.050 temperature=452.830 | | Etotal =-9154.793 grad(E)=32.604 E(BOND)=1906.964 E(ANGL)=1420.504 | | E(DIHE)=1482.132 E(IMPR)=201.168 E(VDW )=709.274 E(ELEC)=-14920.243 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=37.223 | | 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)=-3060.272 E(kin)=6091.064 temperature=450.097 | | Etotal =-9151.336 grad(E)=32.834 E(BOND)=1910.351 E(ANGL)=1446.474 | | E(DIHE)=1486.348 E(IMPR)=192.548 E(VDW )=696.602 E(ELEC)=-14928.595 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=40.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.983 E(kin)=40.560 temperature=2.997 | | Etotal =47.142 grad(E)=0.351 E(BOND)=33.522 E(ANGL)=28.825 | | E(DIHE)=4.327 E(IMPR)=11.235 E(VDW )=12.734 E(ELEC)=34.213 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=4.715 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2951.820 E(kin)=6104.292 temperature=451.075 | | Etotal =-9056.112 grad(E)=32.974 E(BOND)=1923.752 E(ANGL)=1456.174 | | E(DIHE)=1486.975 E(IMPR)=205.495 E(VDW )=706.231 E(ELEC)=-14882.773 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=43.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.507 E(kin)=47.457 temperature=3.507 | | Etotal =115.496 grad(E)=0.449 E(BOND)=35.970 E(ANGL)=41.832 | | E(DIHE)=6.359 E(IMPR)=17.540 E(VDW )=35.061 E(ELEC)=71.017 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=7.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3162.252 E(kin)=6112.633 temperature=451.691 | | Etotal =-9274.885 grad(E)=32.648 E(BOND)=1909.554 E(ANGL)=1392.330 | | E(DIHE)=1487.613 E(IMPR)=177.086 E(VDW )=754.224 E(ELEC)=-15038.994 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=41.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3130.090 E(kin)=6106.316 temperature=451.224 | | Etotal =-9236.406 grad(E)=32.771 E(BOND)=1914.207 E(ANGL)=1427.342 | | E(DIHE)=1485.416 E(IMPR)=195.675 E(VDW )=759.940 E(ELEC)=-15065.094 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=41.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.921 E(kin)=36.287 temperature=2.681 | | Etotal =46.369 grad(E)=0.202 E(BOND)=23.485 E(ANGL)=32.790 | | E(DIHE)=8.937 E(IMPR)=7.706 E(VDW )=28.136 E(ELEC)=54.753 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=5.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2996.388 E(kin)=6104.798 temperature=451.112 | | Etotal =-9101.185 grad(E)=32.923 E(BOND)=1921.366 E(ANGL)=1448.966 | | E(DIHE)=1486.585 E(IMPR)=203.040 E(VDW )=719.659 E(ELEC)=-14928.353 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=43.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.636 E(kin)=44.934 temperature=3.320 | | Etotal =128.984 grad(E)=0.411 E(BOND)=33.546 E(ANGL)=41.679 | | E(DIHE)=7.124 E(IMPR)=16.238 E(VDW )=40.752 E(ELEC)=103.753 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=6.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.08531 -0.03515 0.10725 ang. mom. [amu A/ps] : 256456.55546 102307.26437-131403.47222 kin. ener. [Kcal/mol] : 5.42964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-3396.659 E(kin)=5801.536 temperature=428.703 | | Etotal =-9198.195 grad(E)=32.417 E(BOND)=1885.163 E(ANGL)=1422.577 | | E(DIHE)=1487.613 E(IMPR)=247.920 E(VDW )=754.224 E(ELEC)=-15038.994 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=41.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3820.756 E(kin)=5861.179 temperature=433.110 | | Etotal =-9681.936 grad(E)=31.275 E(BOND)=1789.152 E(ANGL)=1281.485 | | E(DIHE)=1485.758 E(IMPR)=190.776 E(VDW )=710.804 E(ELEC)=-15200.397 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=56.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3658.652 E(kin)=5804.695 temperature=428.936 | | Etotal =-9463.346 grad(E)=32.010 E(BOND)=1839.244 E(ANGL)=1366.996 | | E(DIHE)=1479.200 E(IMPR)=214.180 E(VDW )=747.111 E(ELEC)=-15161.266 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=48.411 | | 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 50 steps ----------------------- | E(kin)+E(total)=122.825 E(kin)=45.787 temperature=3.383 | | Etotal =109.931 grad(E)=0.342 E(BOND)=31.364 E(ANGL)=38.078 | | E(DIHE)=6.610 E(IMPR)=16.302 E(VDW )=16.606 E(ELEC)=54.594 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=7.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3882.518 E(kin)=5746.824 temperature=424.660 | | Etotal =-9629.343 grad(E)=31.255 E(BOND)=1813.887 E(ANGL)=1312.593 | | E(DIHE)=1480.609 E(IMPR)=198.466 E(VDW )=858.005 E(ELEC)=-15347.357 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=50.479 | | 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)=-3869.958 E(kin)=5755.408 temperature=425.294 | | Etotal =-9625.366 grad(E)=31.709 E(BOND)=1812.135 E(ANGL)=1367.898 | | E(DIHE)=1483.172 E(IMPR)=197.928 E(VDW )=774.638 E(ELEC)=-15311.081 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=47.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.416 E(kin)=42.229 temperature=3.121 | | Etotal =50.077 grad(E)=0.412 E(BOND)=29.839 E(ANGL)=32.823 | | E(DIHE)=6.648 E(IMPR)=5.436 E(VDW )=49.615 E(ELEC)=77.033 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=9.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3764.305 E(kin)=5780.051 temperature=427.115 | | Etotal =-9544.356 grad(E)=31.860 E(BOND)=1825.689 E(ANGL)=1367.447 | | E(DIHE)=1481.186 E(IMPR)=206.054 E(VDW )=760.875 E(ELEC)=-15236.174 | | E(HARM)=0.000 E(CDIH)=2.838 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.341 E(kin)=50.469 temperature=3.729 | | Etotal =117.724 grad(E)=0.407 E(BOND)=33.478 E(ANGL)=35.550 | | E(DIHE)=6.920 E(IMPR)=14.618 E(VDW )=39.473 E(ELEC)=100.341 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=8.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3816.419 E(kin)=5770.277 temperature=426.393 | | Etotal =-9586.697 grad(E)=31.850 E(BOND)=1809.443 E(ANGL)=1387.618 | | E(DIHE)=1487.077 E(IMPR)=198.051 E(VDW )=734.012 E(ELEC)=-15243.334 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=35.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3830.739 E(kin)=5745.010 temperature=424.526 | | Etotal =-9575.749 grad(E)=31.822 E(BOND)=1827.122 E(ANGL)=1361.926 | | E(DIHE)=1472.522 E(IMPR)=198.643 E(VDW )=825.348 E(ELEC)=-15307.852 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=43.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.636 E(kin)=29.051 temperature=2.147 | | Etotal =30.515 grad(E)=0.290 E(BOND)=24.598 E(ANGL)=29.000 | | E(DIHE)=6.843 E(IMPR)=7.042 E(VDW )=48.045 E(ELEC)=52.695 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=3.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3786.450 E(kin)=5768.371 temperature=426.252 | | Etotal =-9554.821 grad(E)=31.847 E(BOND)=1826.167 E(ANGL)=1365.606 | | E(DIHE)=1478.298 E(IMPR)=203.584 E(VDW )=782.366 E(ELEC)=-15260.067 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=46.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.563 E(kin)=47.458 temperature=3.507 | | Etotal =98.836 grad(E)=0.373 E(BOND)=30.811 E(ANGL)=33.611 | | E(DIHE)=8.013 E(IMPR)=13.084 E(VDW )=52.268 E(ELEC)=93.699 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=7.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3868.701 E(kin)=5795.898 temperature=428.286 | | Etotal =-9664.599 grad(E)=31.940 E(BOND)=1809.835 E(ANGL)=1368.259 | | E(DIHE)=1488.361 E(IMPR)=193.290 E(VDW )=743.358 E(ELEC)=-15318.899 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=47.795 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3866.169 E(kin)=5759.289 temperature=425.581 | | Etotal =-9625.458 grad(E)=31.788 E(BOND)=1826.886 E(ANGL)=1350.979 | | E(DIHE)=1490.886 E(IMPR)=203.467 E(VDW )=713.896 E(ELEC)=-15261.453 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=45.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.042 E(kin)=34.619 temperature=2.558 | | Etotal =34.899 grad(E)=0.286 E(BOND)=23.832 E(ANGL)=28.422 | | E(DIHE)=7.592 E(IMPR)=7.457 E(VDW )=11.128 E(ELEC)=25.538 | | E(HARM)=0.000 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=6.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3806.380 E(kin)=5766.100 temperature=426.084 | | Etotal =-9572.480 grad(E)=31.832 E(BOND)=1826.347 E(ANGL)=1361.950 | | E(DIHE)=1481.445 E(IMPR)=203.554 E(VDW )=765.248 E(ELEC)=-15260.413 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=46.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.972 E(kin)=44.769 temperature=3.308 | | Etotal =92.555 grad(E)=0.354 E(BOND)=29.225 E(ANGL)=33.005 | | E(DIHE)=9.606 E(IMPR)=11.929 E(VDW )=54.396 E(ELEC)=82.147 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=7.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.02473 -0.03203 -0.03651 ang. mom. [amu A/ps] :-102576.56646 35369.39636 -71365.28510 kin. ener. [Kcal/mol] : 0.80577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-4135.183 E(kin)=5443.016 temperature=402.210 | | Etotal =-9578.199 grad(E)=31.792 E(BOND)=1789.397 E(ANGL)=1397.779 | | E(DIHE)=1488.361 E(IMPR)=270.606 E(VDW )=743.358 E(ELEC)=-15318.899 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=47.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4491.621 E(kin)=5458.850 temperature=403.380 | | Etotal =-9950.471 grad(E)=30.919 E(BOND)=1741.067 E(ANGL)=1304.626 | | E(DIHE)=1487.451 E(IMPR)=211.522 E(VDW )=850.276 E(ELEC)=-15587.579 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=38.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4354.225 E(kin)=5457.265 temperature=403.263 | | Etotal =-9811.490 grad(E)=31.107 E(BOND)=1767.470 E(ANGL)=1300.298 | | E(DIHE)=1485.414 E(IMPR)=217.780 E(VDW )=763.271 E(ELEC)=-15391.232 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=41.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.707 E(kin)=48.027 temperature=3.549 | | Etotal =100.940 grad(E)=0.472 E(BOND)=38.203 E(ANGL)=41.072 | | E(DIHE)=6.725 E(IMPR)=13.656 E(VDW )=46.434 E(ELEC)=91.425 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.275 | | 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 494817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4586.342 E(kin)=5418.598 temperature=400.406 | | Etotal =-10004.940 grad(E)=30.525 E(BOND)=1732.012 E(ANGL)=1261.143 | | E(DIHE)=1494.500 E(IMPR)=206.269 E(VDW )=736.189 E(ELEC)=-15486.528 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=47.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4561.909 E(kin)=5422.983 temperature=400.730 | | Etotal =-9984.892 grad(E)=30.813 E(BOND)=1749.355 E(ANGL)=1267.237 | | E(DIHE)=1489.077 E(IMPR)=203.171 E(VDW )=827.586 E(ELEC)=-15567.175 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=42.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.957 E(kin)=50.938 temperature=3.764 | | Etotal =58.654 grad(E)=0.415 E(BOND)=32.986 E(ANGL)=31.899 | | E(DIHE)=4.720 E(IMPR)=10.109 E(VDW )=62.000 E(ELEC)=49.531 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=4.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4458.067 E(kin)=5440.124 temperature=401.996 | | Etotal =-9898.191 grad(E)=30.960 E(BOND)=1758.413 E(ANGL)=1283.768 | | E(DIHE)=1487.245 E(IMPR)=210.475 E(VDW )=795.428 E(ELEC)=-15479.204 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=42.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.878 E(kin)=52.388 temperature=3.871 | | Etotal =119.715 grad(E)=0.468 E(BOND)=36.821 E(ANGL)=40.318 | | E(DIHE)=6.092 E(IMPR)=14.060 E(VDW )=63.515 E(ELEC)=114.651 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=4.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4644.203 E(kin)=5457.096 temperature=403.250 | | Etotal =-10101.299 grad(E)=30.001 E(BOND)=1671.260 E(ANGL)=1282.772 | | E(DIHE)=1486.680 E(IMPR)=218.352 E(VDW )=761.590 E(ELEC)=-15570.989 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=44.850 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4591.261 E(kin)=5420.557 temperature=400.550 | | Etotal =-10011.818 grad(E)=30.750 E(BOND)=1736.562 E(ANGL)=1270.264 | | E(DIHE)=1487.585 E(IMPR)=212.327 E(VDW )=722.919 E(ELEC)=-15495.930 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=51.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.855 E(kin)=36.771 temperature=2.717 | | Etotal =46.239 grad(E)=0.283 E(BOND)=28.726 E(ANGL)=28.313 | | E(DIHE)=3.521 E(IMPR)=8.754 E(VDW )=15.075 E(ELEC)=37.470 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=8.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4502.465 E(kin)=5433.602 temperature=401.514 | | Etotal =-9936.067 grad(E)=30.890 E(BOND)=1751.129 E(ANGL)=1279.267 | | E(DIHE)=1487.358 E(IMPR)=211.093 E(VDW )=771.258 E(ELEC)=-15484.779 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=45.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.838 E(kin)=48.636 temperature=3.594 | | Etotal =114.613 grad(E)=0.427 E(BOND)=35.847 E(ANGL)=37.302 | | E(DIHE)=5.376 E(IMPR)=12.574 E(VDW )=62.718 E(ELEC)=96.403 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=7.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4746.622 E(kin)=5439.358 temperature=401.940 | | Etotal =-10185.980 grad(E)=30.392 E(BOND)=1730.715 E(ANGL)=1257.082 | | E(DIHE)=1469.526 E(IMPR)=220.285 E(VDW )=780.119 E(ELEC)=-15692.987 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=47.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.527 E(kin)=5426.711 temperature=401.005 | | Etotal =-10069.237 grad(E)=30.698 E(BOND)=1742.591 E(ANGL)=1276.875 | | E(DIHE)=1475.709 E(IMPR)=217.256 E(VDW )=817.704 E(ELEC)=-15652.733 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=50.966 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.544 E(kin)=39.008 temperature=2.883 | | Etotal =70.276 grad(E)=0.234 E(BOND)=27.318 E(ANGL)=24.590 | | E(DIHE)=7.394 E(IMPR)=7.257 E(VDW )=30.806 E(ELEC)=64.105 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4537.481 E(kin)=5431.879 temperature=401.387 | | Etotal =-9969.360 grad(E)=30.842 E(BOND)=1748.995 E(ANGL)=1278.669 | | E(DIHE)=1484.446 E(IMPR)=212.634 E(VDW )=782.870 E(ELEC)=-15526.768 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=46.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.221 E(kin)=46.512 temperature=3.437 | | Etotal =120.050 grad(E)=0.397 E(BOND)=34.117 E(ANGL)=34.580 | | E(DIHE)=7.797 E(IMPR)=11.784 E(VDW )=59.932 E(ELEC)=115.267 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=7.492 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.00970 0.00443 -0.03454 ang. mom. [amu A/ps] : -47563.41522-317862.52175 124715.31625 kin. ener. [Kcal/mol] : 0.35440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-4986.199 E(kin)=5104.155 temperature=377.170 | | Etotal =-10090.355 grad(E)=30.287 E(BOND)=1707.991 E(ANGL)=1287.316 | | E(DIHE)=1469.526 E(IMPR)=308.399 E(VDW )=780.119 E(ELEC)=-15692.987 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=47.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5286.603 E(kin)=5078.682 temperature=375.288 | | Etotal =-10365.285 grad(E)=30.127 E(BOND)=1685.347 E(ANGL)=1218.231 | | E(DIHE)=1470.784 E(IMPR)=214.097 E(VDW )=887.943 E(ELEC)=-15883.391 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=40.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5181.780 E(kin)=5111.765 temperature=377.732 | | Etotal =-10293.545 grad(E)=29.807 E(BOND)=1689.314 E(ANGL)=1226.940 | | E(DIHE)=1469.148 E(IMPR)=230.686 E(VDW )=838.585 E(ELEC)=-15799.804 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=48.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.828 E(kin)=35.858 temperature=2.650 | | Etotal =82.196 grad(E)=0.346 E(BOND)=22.368 E(ANGL)=30.262 | | E(DIHE)=2.828 E(IMPR)=18.336 E(VDW )=25.898 E(ELEC)=56.420 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5509.356 E(kin)=5071.241 temperature=374.738 | | Etotal =-10580.597 grad(E)=29.699 E(BOND)=1697.092 E(ANGL)=1166.922 | | E(DIHE)=1476.189 E(IMPR)=205.128 E(VDW )=897.091 E(ELEC)=-16072.480 | | E(HARM)=0.000 E(CDIH)=0.233 E(NCS )=0.000 E(NOE )=49.228 | | 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)=-5367.091 E(kin)=5102.547 temperature=377.051 | | Etotal =-10469.638 grad(E)=29.528 E(BOND)=1665.627 E(ANGL)=1196.358 | | E(DIHE)=1474.353 E(IMPR)=211.962 E(VDW )=901.289 E(ELEC)=-15967.379 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=45.697 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.220 E(kin)=40.767 temperature=3.012 | | Etotal =86.196 grad(E)=0.327 E(BOND)=28.430 E(ANGL)=27.429 | | E(DIHE)=4.412 E(IMPR)=7.411 E(VDW )=13.212 E(ELEC)=60.564 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=5.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5274.435 E(kin)=5107.156 temperature=377.392 | | Etotal =-10381.591 grad(E)=29.668 E(BOND)=1677.471 E(ANGL)=1211.649 | | E(DIHE)=1471.750 E(IMPR)=221.324 E(VDW )=869.937 E(ELEC)=-15883.591 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=47.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.414 E(kin)=38.667 temperature=2.857 | | Etotal =121.841 grad(E)=0.364 E(BOND)=28.188 E(ANGL)=32.679 | | E(DIHE)=4.528 E(IMPR)=16.829 E(VDW )=37.491 E(ELEC)=102.205 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5547.217 E(kin)=5082.587 temperature=375.576 | | Etotal =-10629.804 grad(E)=29.325 E(BOND)=1649.155 E(ANGL)=1159.538 | | E(DIHE)=1476.865 E(IMPR)=210.517 E(VDW )=921.096 E(ELEC)=-16093.202 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=41.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5531.408 E(kin)=5078.647 temperature=375.285 | | Etotal =-10610.055 grad(E)=29.274 E(BOND)=1652.289 E(ANGL)=1184.172 | | E(DIHE)=1470.132 E(IMPR)=208.554 E(VDW )=887.538 E(ELEC)=-16063.109 | | E(HARM)=0.000 E(CDIH)=2.255 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)=13.052 E(kin)=26.776 temperature=1.979 | | Etotal =28.296 grad(E)=0.172 E(BOND)=20.292 E(ANGL)=20.961 | | E(DIHE)=6.259 E(IMPR)=9.535 E(VDW )=39.107 E(ELEC)=47.043 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=4.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5360.093 E(kin)=5097.653 temperature=376.690 | | Etotal =-10457.746 grad(E)=29.536 E(BOND)=1669.077 E(ANGL)=1202.490 | | E(DIHE)=1471.211 E(IMPR)=217.068 E(VDW )=875.804 E(ELEC)=-15943.431 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=47.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.230 E(kin)=37.634 temperature=2.781 | | Etotal =147.522 grad(E)=0.364 E(BOND)=28.423 E(ANGL)=32.034 | | E(DIHE)=5.226 E(IMPR)=15.980 E(VDW )=38.932 E(ELEC)=121.914 | | E(HARM)=0.000 E(CDIH)=1.395 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 | ------------------------------------------------------------------------------- NBONDS: found 503262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5505.053 E(kin)=5022.349 temperature=371.125 | | Etotal =-10527.402 grad(E)=29.521 E(BOND)=1640.459 E(ANGL)=1216.504 | | E(DIHE)=1477.612 E(IMPR)=198.539 E(VDW )=887.294 E(ELEC)=-15997.550 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=47.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5537.130 E(kin)=5068.020 temperature=374.500 | | Etotal =-10605.150 grad(E)=29.273 E(BOND)=1645.308 E(ANGL)=1170.529 | | E(DIHE)=1487.913 E(IMPR)=196.162 E(VDW )=899.773 E(ELEC)=-16053.230 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=45.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.228 E(kin)=24.371 temperature=1.801 | | Etotal =28.553 grad(E)=0.098 E(BOND)=18.950 E(ANGL)=21.140 | | E(DIHE)=4.096 E(IMPR)=9.031 E(VDW )=17.807 E(ELEC)=25.034 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5404.352 E(kin)=5090.245 temperature=376.142 | | Etotal =-10494.597 grad(E)=29.470 E(BOND)=1663.135 E(ANGL)=1194.500 | | E(DIHE)=1475.386 E(IMPR)=211.841 E(VDW )=881.796 E(ELEC)=-15970.881 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=47.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.401 E(kin)=37.086 temperature=2.740 | | Etotal =143.526 grad(E)=0.339 E(BOND)=28.313 E(ANGL)=32.755 | | E(DIHE)=8.774 E(IMPR)=17.142 E(VDW )=36.384 E(ELEC)=116.467 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=4.852 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.00807 0.06331 0.04036 ang. mom. [amu A/ps] :-244184.32138-262765.41189 -80364.00816 kin. ener. [Kcal/mol] : 1.54703 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-5678.315 E(kin)=4758.993 temperature=351.664 | | Etotal =-10437.309 grad(E)=29.489 E(BOND)=1621.394 E(ANGL)=1246.247 | | E(DIHE)=1477.612 E(IMPR)=277.955 E(VDW )=887.294 E(ELEC)=-15997.550 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=47.552 | | 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 504114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6103.489 E(kin)=4708.136 temperature=347.906 | | Etotal =-10811.625 grad(E)=28.824 E(BOND)=1629.353 E(ANGL)=1112.173 | | E(DIHE)=1478.095 E(IMPR)=206.734 E(VDW )=888.876 E(ELEC)=-16170.606 | | E(HARM)=0.000 E(CDIH)=3.953 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5941.552 E(kin)=4787.722 temperature=353.787 | | Etotal =-10729.274 grad(E)=28.907 E(BOND)=1613.979 E(ANGL)=1137.618 | | E(DIHE)=1480.932 E(IMPR)=217.678 E(VDW )=861.775 E(ELEC)=-16088.417 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=44.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.270 E(kin)=32.320 temperature=2.388 | | Etotal =117.609 grad(E)=0.271 E(BOND)=25.172 E(ANGL)=33.816 | | E(DIHE)=4.218 E(IMPR)=20.076 E(VDW )=28.601 E(ELEC)=52.346 | | E(HARM)=0.000 E(CDIH)=1.420 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 | ------------------------------------------------------------------------------- NBONDS: found 504799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6324.596 E(kin)=4777.102 temperature=353.002 | | Etotal =-11101.698 grad(E)=28.159 E(BOND)=1551.945 E(ANGL)=1088.879 | | E(DIHE)=1473.444 E(IMPR)=214.087 E(VDW )=921.482 E(ELEC)=-16398.382 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=44.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6211.407 E(kin)=4764.589 temperature=352.078 | | Etotal =-10975.996 grad(E)=28.541 E(BOND)=1587.789 E(ANGL)=1118.512 | | E(DIHE)=1472.430 E(IMPR)=202.849 E(VDW )=887.724 E(ELEC)=-16291.793 | | E(HARM)=0.000 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=44.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.298 E(kin)=26.621 temperature=1.967 | | Etotal =78.022 grad(E)=0.272 E(BOND)=18.189 E(ANGL)=23.371 | | E(DIHE)=6.249 E(IMPR)=7.761 E(VDW )=20.931 E(ELEC)=74.173 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6076.480 E(kin)=4776.155 temperature=352.933 | | Etotal =-10852.635 grad(E)=28.724 E(BOND)=1600.884 E(ANGL)=1128.065 | | E(DIHE)=1476.681 E(IMPR)=210.264 E(VDW )=874.749 E(ELEC)=-16190.105 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=44.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.107 E(kin)=31.787 temperature=2.349 | | Etotal =158.675 grad(E)=0.328 E(BOND)=25.568 E(ANGL)=30.596 | | E(DIHE)=6.818 E(IMPR)=16.930 E(VDW )=28.221 E(ELEC)=120.255 | | E(HARM)=0.000 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6345.511 E(kin)=4753.334 temperature=351.246 | | Etotal =-11098.845 grad(E)=28.094 E(BOND)=1563.101 E(ANGL)=1089.436 | | E(DIHE)=1462.351 E(IMPR)=204.152 E(VDW )=998.466 E(ELEC)=-16468.961 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=50.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6339.117 E(kin)=4738.037 temperature=350.116 | | Etotal =-11077.154 grad(E)=28.344 E(BOND)=1580.743 E(ANGL)=1097.624 | | E(DIHE)=1472.007 E(IMPR)=202.171 E(VDW )=968.493 E(ELEC)=-16449.481 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=49.549 | | 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)=14.026 E(kin)=24.009 temperature=1.774 | | Etotal =25.684 grad(E)=0.154 E(BOND)=22.217 E(ANGL)=17.474 | | E(DIHE)=4.890 E(IMPR)=6.539 E(VDW )=32.445 E(ELEC)=29.003 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=4.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6164.025 E(kin)=4763.449 temperature=351.994 | | Etotal =-10927.475 grad(E)=28.597 E(BOND)=1594.170 E(ANGL)=1117.918 | | E(DIHE)=1475.123 E(IMPR)=207.566 E(VDW )=905.997 E(ELEC)=-16276.564 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=46.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.688 E(kin)=34.477 temperature=2.548 | | Etotal =167.949 grad(E)=0.334 E(BOND)=26.277 E(ANGL)=30.525 | | E(DIHE)=6.620 E(IMPR)=14.828 E(VDW )=53.242 E(ELEC)=157.707 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=4.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 509056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6350.400 E(kin)=4769.428 temperature=352.435 | | Etotal =-11119.828 grad(E)=27.813 E(BOND)=1587.158 E(ANGL)=1052.852 | | E(DIHE)=1484.115 E(IMPR)=202.927 E(VDW )=1059.022 E(ELEC)=-16557.804 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=49.117 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6343.047 E(kin)=4737.215 temperature=350.055 | | Etotal =-11080.262 grad(E)=28.373 E(BOND)=1586.881 E(ANGL)=1098.216 | | E(DIHE)=1473.361 E(IMPR)=206.355 E(VDW )=1082.477 E(ELEC)=-16575.854 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=47.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.093 E(kin)=24.314 temperature=1.797 | | Etotal =26.784 grad(E)=0.267 E(BOND)=23.678 E(ANGL)=21.259 | | E(DIHE)=6.118 E(IMPR)=8.522 E(VDW )=30.610 E(ELEC)=31.209 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6208.781 E(kin)=4756.891 temperature=351.509 | | Etotal =-10965.671 grad(E)=28.541 E(BOND)=1592.348 E(ANGL)=1112.993 | | E(DIHE)=1474.683 E(IMPR)=207.263 E(VDW )=950.117 E(ELEC)=-16351.386 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=46.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.948 E(kin)=34.181 temperature=2.526 | | Etotal =160.348 grad(E)=0.333 E(BOND)=25.846 E(ANGL)=29.742 | | E(DIHE)=6.542 E(IMPR)=13.540 E(VDW )=90.554 E(ELEC)=188.924 | | E(HARM)=0.000 E(CDIH)=1.225 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.02678 0.01192 -0.06845 ang. mom. [amu A/ps] : -62062.36936-129503.21275 88543.08299 kin. ener. [Kcal/mol] : 1.50415 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-6683.388 E(kin)=4348.025 temperature=321.296 | | Etotal =-11031.414 grad(E)=27.833 E(BOND)=1568.080 E(ANGL)=1079.174 | | E(DIHE)=1484.115 E(IMPR)=284.097 E(VDW )=1059.022 E(ELEC)=-16557.804 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=49.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7001.798 E(kin)=4455.475 temperature=329.236 | | Etotal =-11457.273 grad(E)=27.558 E(BOND)=1485.242 E(ANGL)=1081.379 | | E(DIHE)=1459.230 E(IMPR)=185.861 E(VDW )=1057.727 E(ELEC)=-16785.973 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=57.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6856.424 E(kin)=4439.853 temperature=328.082 | | Etotal =-11296.278 grad(E)=27.774 E(BOND)=1537.074 E(ANGL)=1072.550 | | E(DIHE)=1476.664 E(IMPR)=203.221 E(VDW )=1031.089 E(ELEC)=-16670.051 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=51.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.497 E(kin)=37.588 temperature=2.778 | | Etotal =111.179 grad(E)=0.264 E(BOND)=28.486 E(ANGL)=23.726 | | E(DIHE)=8.414 E(IMPR)=19.256 E(VDW )=19.763 E(ELEC)=65.410 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=6.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7171.524 E(kin)=4383.157 temperature=323.892 | | Etotal =-11554.681 grad(E)=27.405 E(BOND)=1517.183 E(ANGL)=1046.738 | | E(DIHE)=1470.712 E(IMPR)=191.278 E(VDW )=1065.465 E(ELEC)=-16896.966 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=47.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7113.303 E(kin)=4417.618 temperature=326.439 | | Etotal =-11530.921 grad(E)=27.378 E(BOND)=1511.251 E(ANGL)=1038.191 | | E(DIHE)=1471.590 E(IMPR)=196.493 E(VDW )=1057.470 E(ELEC)=-16858.746 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=50.158 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.415 E(kin)=27.174 temperature=2.008 | | Etotal =39.598 grad(E)=0.208 E(BOND)=36.374 E(ANGL)=20.401 | | E(DIHE)=6.656 E(IMPR)=10.271 E(VDW )=32.756 E(ELEC)=74.830 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=5.611 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6984.864 E(kin)=4428.736 temperature=327.260 | | Etotal =-11413.599 grad(E)=27.576 E(BOND)=1524.163 E(ANGL)=1055.371 | | E(DIHE)=1474.127 E(IMPR)=199.857 E(VDW )=1044.280 E(ELEC)=-16764.398 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=50.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.531 E(kin)=34.630 temperature=2.559 | | Etotal =143.975 grad(E)=0.309 E(BOND)=35.128 E(ANGL)=28.012 | | E(DIHE)=7.999 E(IMPR)=15.795 E(VDW )=30.096 E(ELEC)=117.645 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=6.094 | | 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 511867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7260.907 E(kin)=4451.901 temperature=328.972 | | Etotal =-11712.808 grad(E)=26.749 E(BOND)=1476.649 E(ANGL)=1026.537 | | E(DIHE)=1473.939 E(IMPR)=175.279 E(VDW )=1007.326 E(ELEC)=-16927.846 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=54.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7195.879 E(kin)=4410.256 temperature=325.895 | | Etotal =-11606.135 grad(E)=27.194 E(BOND)=1500.077 E(ANGL)=1041.056 | | E(DIHE)=1478.630 E(IMPR)=187.404 E(VDW )=1020.814 E(ELEC)=-16884.189 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=48.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.800 E(kin)=31.898 temperature=2.357 | | Etotal =42.451 grad(E)=0.214 E(BOND)=28.874 E(ANGL)=20.477 | | E(DIHE)=4.562 E(IMPR)=10.013 E(VDW )=16.353 E(ELEC)=25.290 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7055.202 E(kin)=4422.576 temperature=326.805 | | Etotal =-11477.778 grad(E)=27.449 E(BOND)=1516.134 E(ANGL)=1050.599 | | E(DIHE)=1475.628 E(IMPR)=195.706 E(VDW )=1036.458 E(ELEC)=-16804.328 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=50.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.118 E(kin)=34.851 temperature=2.575 | | Etotal =150.524 grad(E)=0.334 E(BOND)=35.064 E(ANGL)=26.616 | | E(DIHE)=7.356 E(IMPR)=15.304 E(VDW )=28.554 E(ELEC)=112.379 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=5.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7296.346 E(kin)=4411.418 temperature=325.980 | | Etotal =-11707.765 grad(E)=26.911 E(BOND)=1529.765 E(ANGL)=1006.037 | | E(DIHE)=1486.389 E(IMPR)=192.451 E(VDW )=1049.041 E(ELEC)=-17035.122 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=60.296 | | 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)=-7275.705 E(kin)=4401.588 temperature=325.254 | | Etotal =-11677.293 grad(E)=27.073 E(BOND)=1489.083 E(ANGL)=1016.091 | | E(DIHE)=1473.821 E(IMPR)=193.198 E(VDW )=994.544 E(ELEC)=-16898.401 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=52.740 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.509 E(kin)=26.210 temperature=1.937 | | Etotal =26.992 grad(E)=0.199 E(BOND)=30.973 E(ANGL)=23.079 | | E(DIHE)=6.218 E(IMPR)=8.121 E(VDW )=45.233 E(ELEC)=62.903 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7110.328 E(kin)=4417.329 temperature=326.417 | | Etotal =-11527.657 grad(E)=27.355 E(BOND)=1509.371 E(ANGL)=1041.972 | | E(DIHE)=1475.176 E(IMPR)=195.079 E(VDW )=1025.979 E(ELEC)=-16827.846 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=50.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.140 E(kin)=34.136 temperature=2.522 | | Etotal =156.968 grad(E)=0.346 E(BOND)=36.044 E(ANGL)=29.795 | | E(DIHE)=7.131 E(IMPR)=13.904 E(VDW )=38.110 E(ELEC)=110.092 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=5.072 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.01861 -0.03874 -0.02573 ang. mom. [amu A/ps] :-106913.31621 -48958.65964 350976.73787 kin. ener. [Kcal/mol] : 0.68055 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-7528.549 E(kin)=4095.779 temperature=302.656 | | Etotal =-11624.328 grad(E)=27.036 E(BOND)=1513.417 E(ANGL)=1030.068 | | E(DIHE)=1486.389 E(IMPR)=268.204 E(VDW )=1049.041 E(ELEC)=-17035.122 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=60.296 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7936.377 E(kin)=4114.614 temperature=304.048 | | Etotal =-12050.991 grad(E)=26.206 E(BOND)=1423.486 E(ANGL)=974.763 | | E(DIHE)=1477.851 E(IMPR)=181.326 E(VDW )=1092.886 E(ELEC)=-17258.423 | | E(HARM)=0.000 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=56.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7767.304 E(kin)=4110.871 temperature=303.772 | | Etotal =-11878.175 grad(E)=26.401 E(BOND)=1464.773 E(ANGL)=976.996 | | E(DIHE)=1482.723 E(IMPR)=197.894 E(VDW )=1004.062 E(ELEC)=-17060.397 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=54.448 | | 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)=120.340 E(kin)=28.594 temperature=2.113 | | Etotal =110.065 grad(E)=0.299 E(BOND)=32.004 E(ANGL)=18.838 | | E(DIHE)=3.163 E(IMPR)=18.440 E(VDW )=53.843 E(ELEC)=98.750 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=6.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8074.091 E(kin)=4055.541 temperature=299.683 | | Etotal =-12129.631 grad(E)=26.052 E(BOND)=1443.871 E(ANGL)=955.592 | | E(DIHE)=1481.666 E(IMPR)=188.609 E(VDW )=1085.355 E(ELEC)=-17325.356 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=39.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8009.828 E(kin)=4074.961 temperature=301.118 | | Etotal =-12084.789 grad(E)=26.045 E(BOND)=1449.078 E(ANGL)=970.261 | | E(DIHE)=1482.985 E(IMPR)=189.808 E(VDW )=1064.280 E(ELEC)=-17294.459 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=51.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.733 E(kin)=27.723 temperature=2.049 | | Etotal =49.321 grad(E)=0.186 E(BOND)=31.144 E(ANGL)=20.022 | | E(DIHE)=4.554 E(IMPR)=6.232 E(VDW )=23.521 E(ELEC)=27.431 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=5.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7888.566 E(kin)=4092.916 temperature=302.445 | | Etotal =-11981.482 grad(E)=26.223 E(BOND)=1456.925 E(ANGL)=973.629 | | E(DIHE)=1482.854 E(IMPR)=193.851 E(VDW )=1034.171 E(ELEC)=-17177.428 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=53.057 | | 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)=151.050 E(kin)=33.399 temperature=2.468 | | Etotal =133.962 grad(E)=0.306 E(BOND)=32.537 E(ANGL)=19.729 | | E(DIHE)=3.923 E(IMPR)=14.345 E(VDW )=51.310 E(ELEC)=137.653 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8061.076 E(kin)=4077.422 temperature=301.300 | | Etotal =-12138.498 grad(E)=26.147 E(BOND)=1446.136 E(ANGL)=938.822 | | E(DIHE)=1473.965 E(IMPR)=196.198 E(VDW )=1163.373 E(ELEC)=-17416.299 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=56.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8071.494 E(kin)=4059.329 temperature=299.963 | | Etotal =-12130.823 grad(E)=25.950 E(BOND)=1448.790 E(ANGL)=965.790 | | E(DIHE)=1486.151 E(IMPR)=181.034 E(VDW )=1123.215 E(ELEC)=-17386.258 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=48.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.407 E(kin)=32.388 temperature=2.393 | | Etotal =33.560 grad(E)=0.183 E(BOND)=27.246 E(ANGL)=13.454 | | E(DIHE)=6.260 E(IMPR)=6.794 E(VDW )=34.833 E(ELEC)=51.515 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=8.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7949.542 E(kin)=4081.720 temperature=301.617 | | Etotal =-12031.262 grad(E)=26.132 E(BOND)=1454.214 E(ANGL)=971.016 | | E(DIHE)=1483.953 E(IMPR)=189.579 E(VDW )=1063.852 E(ELEC)=-17247.038 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=51.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.787 E(kin)=36.661 temperature=2.709 | | Etotal =131.512 grad(E)=0.300 E(BOND)=31.112 E(ANGL)=18.261 | | E(DIHE)=5.073 E(IMPR)=13.751 E(VDW )=62.622 E(ELEC)=152.341 | | E(HARM)=0.000 E(CDIH)=1.074 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8169.068 E(kin)=4067.024 temperature=300.531 | | Etotal =-12236.092 grad(E)=25.963 E(BOND)=1434.557 E(ANGL)=937.983 | | E(DIHE)=1482.685 E(IMPR)=182.495 E(VDW )=1142.179 E(ELEC)=-17475.195 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=56.763 | | 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)=-8123.505 E(kin)=4072.542 temperature=300.939 | | Etotal =-12196.047 grad(E)=25.875 E(BOND)=1441.391 E(ANGL)=947.286 | | E(DIHE)=1480.873 E(IMPR)=188.153 E(VDW )=1148.558 E(ELEC)=-17460.026 | | E(HARM)=0.000 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=55.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.542 E(kin)=18.841 temperature=1.392 | | Etotal =33.305 grad(E)=0.168 E(BOND)=31.103 E(ANGL)=16.421 | | E(DIHE)=3.962 E(IMPR)=9.104 E(VDW )=24.221 E(ELEC)=37.153 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7993.033 E(kin)=4079.426 temperature=301.448 | | Etotal =-12072.459 grad(E)=26.068 E(BOND)=1451.008 E(ANGL)=965.084 | | E(DIHE)=1483.183 E(IMPR)=189.222 E(VDW )=1085.029 E(ELEC)=-17300.285 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=52.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.476 E(kin)=33.355 temperature=2.465 | | Etotal =135.426 grad(E)=0.295 E(BOND)=31.601 E(ANGL)=20.570 | | E(DIHE)=5.001 E(IMPR)=12.764 E(VDW )=66.582 E(ELEC)=162.039 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.00448 -0.00044 0.00922 ang. mom. [amu A/ps] : 14563.94251 -52509.62314 -42384.60263 kin. ener. [Kcal/mol] : 0.02855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-8423.221 E(kin)=3745.776 temperature=276.793 | | Etotal =-12168.998 grad(E)=26.154 E(BOND)=1417.495 E(ANGL)=961.606 | | E(DIHE)=1482.685 E(IMPR)=243.028 E(VDW )=1142.179 E(ELEC)=-17475.195 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=56.763 | | 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 523991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8814.216 E(kin)=3709.395 temperature=274.105 | | Etotal =-12523.611 grad(E)=25.479 E(BOND)=1391.404 E(ANGL)=881.497 | | E(DIHE)=1486.050 E(IMPR)=171.152 E(VDW )=1147.384 E(ELEC)=-17654.988 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=51.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8673.343 E(kin)=3768.610 temperature=278.480 | | Etotal =-12441.953 grad(E)=25.473 E(BOND)=1412.744 E(ANGL)=904.584 | | E(DIHE)=1486.979 E(IMPR)=180.519 E(VDW )=1137.228 E(ELEC)=-17623.310 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=57.199 | | 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)=120.890 E(kin)=30.356 temperature=2.243 | | Etotal =98.691 grad(E)=0.247 E(BOND)=19.865 E(ANGL)=29.127 | | E(DIHE)=4.174 E(IMPR)=13.961 E(VDW )=10.347 E(ELEC)=57.481 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=8.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8838.994 E(kin)=3727.232 temperature=275.423 | | Etotal =-12566.226 grad(E)=25.156 E(BOND)=1370.260 E(ANGL)=876.528 | | E(DIHE)=1489.152 E(IMPR)=182.226 E(VDW )=1180.183 E(ELEC)=-17716.141 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=50.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8845.340 E(kin)=3724.746 temperature=275.239 | | Etotal =-12570.086 grad(E)=25.159 E(BOND)=1394.143 E(ANGL)=886.019 | | E(DIHE)=1488.218 E(IMPR)=172.159 E(VDW )=1173.721 E(ELEC)=-17737.276 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=51.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.116 E(kin)=21.416 temperature=1.583 | | Etotal =20.593 grad(E)=0.153 E(BOND)=19.504 E(ANGL)=13.965 | | E(DIHE)=2.859 E(IMPR)=8.249 E(VDW )=16.346 E(ELEC)=28.604 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8759.341 E(kin)=3746.678 temperature=276.860 | | Etotal =-12506.019 grad(E)=25.316 E(BOND)=1403.444 E(ANGL)=895.302 | | E(DIHE)=1487.599 E(IMPR)=176.339 E(VDW )=1155.475 E(ELEC)=-17680.293 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=54.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.558 E(kin)=34.221 temperature=2.529 | | Etotal =95.847 grad(E)=0.258 E(BOND)=21.772 E(ANGL)=24.655 | | E(DIHE)=3.631 E(IMPR)=12.205 E(VDW )=22.805 E(ELEC)=72.857 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=7.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8928.095 E(kin)=3746.923 temperature=276.878 | | Etotal =-12675.017 grad(E)=25.286 E(BOND)=1371.411 E(ANGL)=873.335 | | E(DIHE)=1474.951 E(IMPR)=160.384 E(VDW )=1173.785 E(ELEC)=-17787.378 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=57.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8876.729 E(kin)=3733.490 temperature=275.885 | | Etotal =-12610.219 grad(E)=25.097 E(BOND)=1378.740 E(ANGL)=886.676 | | E(DIHE)=1482.702 E(IMPR)=175.115 E(VDW )=1160.693 E(ELEC)=-17748.437 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=52.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.724 E(kin)=28.535 temperature=2.109 | | Etotal =45.531 grad(E)=0.315 E(BOND)=20.536 E(ANGL)=18.080 | | E(DIHE)=3.964 E(IMPR)=7.806 E(VDW )=11.877 E(ELEC)=31.334 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=5.472 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8798.471 E(kin)=3742.282 temperature=276.535 | | Etotal =-12540.752 grad(E)=25.243 E(BOND)=1395.209 E(ANGL)=892.427 | | E(DIHE)=1485.966 E(IMPR)=175.931 E(VDW )=1157.214 E(ELEC)=-17703.008 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=53.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.196 E(kin)=33.027 temperature=2.441 | | Etotal =96.063 grad(E)=0.297 E(BOND)=24.335 E(ANGL)=23.038 | | E(DIHE)=4.399 E(IMPR)=10.952 E(VDW )=19.995 E(ELEC)=69.986 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8935.004 E(kin)=3693.625 temperature=272.939 | | Etotal =-12628.629 grad(E)=25.447 E(BOND)=1409.577 E(ANGL)=896.004 | | E(DIHE)=1480.950 E(IMPR)=172.196 E(VDW )=1346.968 E(ELEC)=-17990.606 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=55.029 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8941.853 E(kin)=3721.836 temperature=275.024 | | Etotal =-12663.689 grad(E)=24.979 E(BOND)=1381.743 E(ANGL)=890.944 | | E(DIHE)=1482.055 E(IMPR)=173.243 E(VDW )=1240.795 E(ELEC)=-17886.847 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=53.012 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.420 E(kin)=33.669 temperature=2.488 | | Etotal =35.188 grad(E)=0.378 E(BOND)=24.756 E(ANGL)=26.012 | | E(DIHE)=3.941 E(IMPR)=9.030 E(VDW )=60.962 E(ELEC)=57.575 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=4.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8834.316 E(kin)=3737.170 temperature=276.157 | | Etotal =-12571.487 grad(E)=25.177 E(BOND)=1391.843 E(ANGL)=892.056 | | E(DIHE)=1484.988 E(IMPR)=175.259 E(VDW )=1178.109 E(ELEC)=-17748.967 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=53.409 | | 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)=117.620 E(kin)=34.349 temperature=2.538 | | Etotal =100.322 grad(E)=0.339 E(BOND)=25.127 E(ANGL)=23.825 | | E(DIHE)=4.612 E(IMPR)=10.569 E(VDW )=50.386 E(ELEC)=104.111 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=6.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.01198 0.03867 0.04523 ang. mom. [amu A/ps] : 129118.46833 -56747.43060 145176.12200 kin. ener. [Kcal/mol] : 0.99963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-9240.435 E(kin)=3321.961 temperature=245.475 | | Etotal =-12562.396 grad(E)=25.715 E(BOND)=1395.461 E(ANGL)=918.204 | | E(DIHE)=1480.950 E(IMPR)=230.346 E(VDW )=1346.968 E(ELEC)=-17990.606 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=55.029 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9598.590 E(kin)=3434.656 temperature=253.803 | | Etotal =-13033.246 grad(E)=24.166 E(BOND)=1283.391 E(ANGL)=820.514 | | E(DIHE)=1466.845 E(IMPR)=170.497 E(VDW )=1177.358 E(ELEC)=-18017.442 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=63.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9442.956 E(kin)=3429.059 temperature=253.389 | | Etotal =-12872.015 grad(E)=24.465 E(BOND)=1331.656 E(ANGL)=842.385 | | E(DIHE)=1474.636 E(IMPR)=183.282 E(VDW )=1215.001 E(ELEC)=-17978.994 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=58.828 | | 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)=113.813 E(kin)=36.747 temperature=2.715 | | Etotal =110.174 grad(E)=0.480 E(BOND)=48.495 E(ANGL)=32.046 | | E(DIHE)=7.136 E(IMPR)=12.269 E(VDW )=55.936 E(ELEC)=46.317 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9723.017 E(kin)=3354.194 temperature=247.857 | | Etotal =-13077.211 grad(E)=23.823 E(BOND)=1282.550 E(ANGL)=802.238 | | E(DIHE)=1480.688 E(IMPR)=154.987 E(VDW )=1293.656 E(ELEC)=-18145.409 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=52.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9677.507 E(kin)=3395.955 temperature=250.943 | | Etotal =-13073.462 grad(E)=24.036 E(BOND)=1316.144 E(ANGL)=812.891 | | E(DIHE)=1476.972 E(IMPR)=170.635 E(VDW )=1216.287 E(ELEC)=-18123.050 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=54.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.470 E(kin)=30.541 temperature=2.257 | | Etotal =46.177 grad(E)=0.369 E(BOND)=51.886 E(ANGL)=29.462 | | E(DIHE)=5.394 E(IMPR)=7.762 E(VDW )=42.794 E(ELEC)=75.192 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=6.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9560.231 E(kin)=3412.507 temperature=252.166 | | Etotal =-12972.738 grad(E)=24.250 E(BOND)=1323.900 E(ANGL)=827.638 | | E(DIHE)=1475.804 E(IMPR)=176.959 E(VDW )=1215.644 E(ELEC)=-18051.022 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=56.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.083 E(kin)=37.623 temperature=2.780 | | Etotal =131.455 grad(E)=0.479 E(BOND)=50.814 E(ANGL)=34.131 | | E(DIHE)=6.432 E(IMPR)=12.057 E(VDW )=49.804 E(ELEC)=95.329 | | E(HARM)=0.000 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=6.743 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 528696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9756.542 E(kin)=3417.062 temperature=252.503 | | Etotal =-13173.604 grad(E)=23.795 E(BOND)=1244.060 E(ANGL)=777.113 | | E(DIHE)=1489.125 E(IMPR)=175.497 E(VDW )=1298.671 E(ELEC)=-18215.625 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=54.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9734.142 E(kin)=3389.016 temperature=250.430 | | Etotal =-13123.158 grad(E)=23.981 E(BOND)=1309.059 E(ANGL)=809.735 | | E(DIHE)=1485.210 E(IMPR)=165.765 E(VDW )=1266.149 E(ELEC)=-18212.610 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=51.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.130 E(kin)=21.024 temperature=1.554 | | Etotal =26.344 grad(E)=0.202 E(BOND)=47.950 E(ANGL)=18.355 | | E(DIHE)=8.328 E(IMPR)=9.121 E(VDW )=12.831 E(ELEC)=49.051 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=3.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9618.202 E(kin)=3404.677 temperature=251.588 | | Etotal =-13022.878 grad(E)=24.160 E(BOND)=1318.953 E(ANGL)=821.670 | | E(DIHE)=1478.939 E(IMPR)=173.227 E(VDW )=1232.479 E(ELEC)=-18104.885 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=54.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.363 E(kin)=34.837 temperature=2.574 | | Etotal =129.537 grad(E)=0.427 E(BOND)=50.366 E(ANGL)=30.986 | | E(DIHE)=8.388 E(IMPR)=12.349 E(VDW )=47.701 E(ELEC)=112.529 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=6.472 | | 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 529832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9786.899 E(kin)=3414.600 temperature=252.321 | | Etotal =-13201.499 grad(E)=23.528 E(BOND)=1223.602 E(ANGL)=841.989 | | E(DIHE)=1468.494 E(IMPR)=170.102 E(VDW )=1189.713 E(ELEC)=-18152.533 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=56.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9779.778 E(kin)=3386.652 temperature=250.256 | | Etotal =-13166.430 grad(E)=23.875 E(BOND)=1304.491 E(ANGL)=798.609 | | E(DIHE)=1480.546 E(IMPR)=167.420 E(VDW )=1259.418 E(ELEC)=-18236.209 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=58.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.825 E(kin)=20.520 temperature=1.516 | | Etotal =21.241 grad(E)=0.266 E(BOND)=46.160 E(ANGL)=18.329 | | E(DIHE)=5.970 E(IMPR)=9.205 E(VDW )=36.293 E(ELEC)=50.408 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9658.596 E(kin)=3400.170 temperature=251.255 | | Etotal =-13058.766 grad(E)=24.089 E(BOND)=1315.337 E(ANGL)=815.905 | | E(DIHE)=1479.341 E(IMPR)=171.775 E(VDW )=1239.214 E(ELEC)=-18137.716 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=55.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.321 E(kin)=32.809 temperature=2.424 | | Etotal =128.691 grad(E)=0.412 E(BOND)=49.744 E(ANGL)=30.064 | | E(DIHE)=7.884 E(IMPR)=11.911 E(VDW )=46.603 E(ELEC)=115.611 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=6.114 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.02208 -0.00240 -0.02660 ang. mom. [amu A/ps] : 127411.95824 89891.12952 129036.32553 kin. ener. [Kcal/mol] : 0.32582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-10086.827 E(kin)=3048.341 temperature=225.256 | | Etotal =-13135.168 grad(E)=24.017 E(BOND)=1209.598 E(ANGL)=866.369 | | E(DIHE)=1468.494 E(IMPR)=226.057 E(VDW )=1189.713 E(ELEC)=-18152.533 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=56.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10449.829 E(kin)=3065.158 temperature=226.499 | | Etotal =-13514.987 grad(E)=23.300 E(BOND)=1203.397 E(ANGL)=748.323 | | E(DIHE)=1475.444 E(IMPR)=157.096 E(VDW )=1276.186 E(ELEC)=-18441.536 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=63.576 | | 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)=-10299.001 E(kin)=3089.873 temperature=228.325 | | Etotal =-13388.874 grad(E)=23.533 E(BOND)=1249.382 E(ANGL)=775.214 | | E(DIHE)=1471.481 E(IMPR)=174.801 E(VDW )=1226.679 E(ELEC)=-18346.183 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=58.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.237 E(kin)=30.907 temperature=2.284 | | Etotal =109.339 grad(E)=0.399 E(BOND)=46.548 E(ANGL)=25.194 | | E(DIHE)=1.899 E(IMPR)=14.625 E(VDW )=16.705 E(ELEC)=82.567 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=5.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 532700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10571.246 E(kin)=3031.718 temperature=224.028 | | Etotal =-13602.964 grad(E)=23.373 E(BOND)=1205.066 E(ANGL)=762.778 | | E(DIHE)=1468.728 E(IMPR)=166.082 E(VDW )=1344.480 E(ELEC)=-18608.124 | | E(HARM)=0.000 E(CDIH)=0.344 E(NCS )=0.000 E(NOE )=57.683 | | 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)=-10488.065 E(kin)=3059.791 temperature=226.102 | | Etotal =-13547.855 grad(E)=23.215 E(BOND)=1240.141 E(ANGL)=767.252 | | E(DIHE)=1469.452 E(IMPR)=164.080 E(VDW )=1307.365 E(ELEC)=-18554.282 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=56.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.001 E(kin)=25.266 temperature=1.867 | | Etotal =54.497 grad(E)=0.277 E(BOND)=47.936 E(ANGL)=19.121 | | E(DIHE)=6.996 E(IMPR)=5.980 E(VDW )=29.155 E(ELEC)=64.933 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=3.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10393.533 E(kin)=3074.832 temperature=227.214 | | Etotal =-13468.365 grad(E)=23.374 E(BOND)=1244.762 E(ANGL)=771.233 | | E(DIHE)=1470.467 E(IMPR)=169.441 E(VDW )=1267.022 E(ELEC)=-18450.233 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=57.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.945 E(kin)=31.985 temperature=2.364 | | Etotal =117.393 grad(E)=0.378 E(BOND)=47.472 E(ANGL)=22.716 | | E(DIHE)=5.225 E(IMPR)=12.392 E(VDW )=46.819 E(ELEC)=127.840 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=4.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10604.032 E(kin)=3022.429 temperature=223.341 | | Etotal =-13626.461 grad(E)=23.340 E(BOND)=1192.604 E(ANGL)=754.243 | | E(DIHE)=1478.895 E(IMPR)=167.269 E(VDW )=1380.188 E(ELEC)=-18665.814 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=60.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10587.206 E(kin)=3048.229 temperature=225.248 | | Etotal =-13635.435 grad(E)=23.055 E(BOND)=1234.309 E(ANGL)=746.703 | | E(DIHE)=1475.886 E(IMPR)=163.507 E(VDW )=1372.556 E(ELEC)=-18688.729 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=57.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.363 E(kin)=25.547 temperature=1.888 | | Etotal =29.812 grad(E)=0.200 E(BOND)=45.139 E(ANGL)=14.989 | | E(DIHE)=3.401 E(IMPR)=7.727 E(VDW )=19.080 E(ELEC)=48.187 | | E(HARM)=0.000 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10458.091 E(kin)=3065.964 temperature=226.559 | | Etotal =-13524.055 grad(E)=23.268 E(BOND)=1241.277 E(ANGL)=763.056 | | E(DIHE)=1472.273 E(IMPR)=167.463 E(VDW )=1302.200 E(ELEC)=-18529.731 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=57.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.419 E(kin)=32.509 temperature=2.402 | | Etotal =125.246 grad(E)=0.362 E(BOND)=46.967 E(ANGL)=23.508 | | E(DIHE)=5.346 E(IMPR)=11.406 E(VDW )=63.700 E(ELEC)=155.915 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=5.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10658.694 E(kin)=3041.545 temperature=224.754 | | Etotal =-13700.239 grad(E)=23.230 E(BOND)=1228.162 E(ANGL)=752.004 | | E(DIHE)=1477.874 E(IMPR)=160.216 E(VDW )=1478.297 E(ELEC)=-18865.929 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=67.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10614.432 E(kin)=3052.400 temperature=225.556 | | Etotal =-13666.832 grad(E)=23.045 E(BOND)=1229.119 E(ANGL)=745.340 | | E(DIHE)=1472.862 E(IMPR)=166.894 E(VDW )=1429.345 E(ELEC)=-18767.962 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=55.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.944 E(kin)=16.805 temperature=1.242 | | Etotal =26.806 grad(E)=0.194 E(BOND)=49.142 E(ANGL)=16.131 | | E(DIHE)=2.753 E(IMPR)=9.034 E(VDW )=35.649 E(ELEC)=62.415 | | E(HARM)=0.000 E(CDIH)=1.108 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10497.176 E(kin)=3062.573 temperature=226.308 | | Etotal =-13559.749 grad(E)=23.212 E(BOND)=1238.238 E(ANGL)=758.627 | | E(DIHE)=1472.420 E(IMPR)=167.321 E(VDW )=1333.986 E(ELEC)=-18589.289 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=56.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.380 E(kin)=29.962 temperature=2.214 | | Etotal =125.566 grad(E)=0.342 E(BOND)=47.811 E(ANGL)=23.203 | | E(DIHE)=4.837 E(IMPR)=10.865 E(VDW )=79.951 E(ELEC)=172.764 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.02673 0.00478 -0.00586 ang. mom. [amu A/ps] : 44642.98526 83962.22198-174610.08551 kin. ener. [Kcal/mol] : 0.20939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-10969.147 E(kin)=2710.492 temperature=200.291 | | Etotal =-13679.638 grad(E)=23.353 E(BOND)=1215.266 E(ANGL)=773.921 | | E(DIHE)=1477.874 E(IMPR)=171.796 E(VDW )=1478.297 E(ELEC)=-18865.929 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=67.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11355.985 E(kin)=2717.316 temperature=200.795 | | Etotal =-14073.301 grad(E)=22.069 E(BOND)=1170.868 E(ANGL)=693.134 | | E(DIHE)=1467.302 E(IMPR)=139.849 E(VDW )=1463.674 E(ELEC)=-19077.968 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=66.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11185.577 E(kin)=2753.820 temperature=203.493 | | Etotal =-13939.397 grad(E)=22.369 E(BOND)=1192.991 E(ANGL)=714.916 | | E(DIHE)=1470.495 E(IMPR)=158.906 E(VDW )=1465.678 E(ELEC)=-19002.224 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=57.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.843 E(kin)=18.415 temperature=1.361 | | Etotal =108.456 grad(E)=0.297 E(BOND)=19.592 E(ANGL)=18.677 | | E(DIHE)=4.489 E(IMPR)=8.489 E(VDW )=27.321 E(ELEC)=57.599 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11392.527 E(kin)=2729.008 temperature=201.659 | | Etotal =-14121.535 grad(E)=21.944 E(BOND)=1178.055 E(ANGL)=687.082 | | E(DIHE)=1477.867 E(IMPR)=162.043 E(VDW )=1509.363 E(ELEC)=-19196.093 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=59.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11383.399 E(kin)=2711.064 temperature=200.333 | | Etotal =-14094.463 grad(E)=22.001 E(BOND)=1179.951 E(ANGL)=691.902 | | E(DIHE)=1470.647 E(IMPR)=152.091 E(VDW )=1484.591 E(ELEC)=-19136.424 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=61.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.869 E(kin)=18.534 temperature=1.370 | | Etotal =19.331 grad(E)=0.159 E(BOND)=18.407 E(ANGL)=13.209 | | E(DIHE)=5.207 E(IMPR)=7.054 E(VDW )=19.213 E(ELEC)=27.482 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=5.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11284.488 E(kin)=2732.442 temperature=201.913 | | Etotal =-14016.930 grad(E)=22.185 E(BOND)=1186.471 E(ANGL)=703.409 | | E(DIHE)=1470.571 E(IMPR)=155.498 E(VDW )=1475.134 E(ELEC)=-19069.324 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=59.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.604 E(kin)=28.255 temperature=2.088 | | Etotal =109.907 grad(E)=0.301 E(BOND)=20.096 E(ANGL)=19.851 | | E(DIHE)=4.862 E(IMPR)=8.516 E(VDW )=25.440 E(ELEC)=80.863 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=4.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11451.548 E(kin)=2737.368 temperature=202.277 | | Etotal =-14188.916 grad(E)=21.700 E(BOND)=1157.977 E(ANGL)=677.123 | | E(DIHE)=1479.708 E(IMPR)=151.500 E(VDW )=1393.938 E(ELEC)=-19119.056 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=66.286 | | 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)=-11433.385 E(kin)=2713.884 temperature=200.542 | | Etotal =-14147.269 grad(E)=21.894 E(BOND)=1170.403 E(ANGL)=694.000 | | E(DIHE)=1479.569 E(IMPR)=149.531 E(VDW )=1464.308 E(ELEC)=-19165.492 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=58.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.623 E(kin)=18.059 temperature=1.334 | | Etotal =18.240 grad(E)=0.143 E(BOND)=18.195 E(ANGL)=10.645 | | E(DIHE)=6.127 E(IMPR)=8.944 E(VDW )=37.601 E(ELEC)=37.474 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11334.120 E(kin)=2726.256 temperature=201.456 | | Etotal =-14060.376 grad(E)=22.088 E(BOND)=1181.115 E(ANGL)=700.273 | | E(DIHE)=1473.570 E(IMPR)=153.509 E(VDW )=1471.526 E(ELEC)=-19101.380 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=59.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.227 E(kin)=26.785 temperature=1.979 | | Etotal =109.266 grad(E)=0.293 E(BOND)=20.903 E(ANGL)=17.893 | | E(DIHE)=6.802 E(IMPR)=9.107 E(VDW )=30.476 E(ELEC)=82.961 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=4.979 | | 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 541799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11432.844 E(kin)=2707.432 temperature=200.065 | | Etotal =-14140.277 grad(E)=21.751 E(BOND)=1189.099 E(ANGL)=684.933 | | E(DIHE)=1477.966 E(IMPR)=149.065 E(VDW )=1444.546 E(ELEC)=-19143.827 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=55.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11463.839 E(kin)=2703.526 temperature=199.776 | | Etotal =-14167.364 grad(E)=21.811 E(BOND)=1160.958 E(ANGL)=688.425 | | E(DIHE)=1478.618 E(IMPR)=152.137 E(VDW )=1397.700 E(ELEC)=-19103.894 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=57.530 | | 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)=13.970 E(kin)=19.338 temperature=1.429 | | Etotal =25.451 grad(E)=0.203 E(BOND)=19.229 E(ANGL)=12.442 | | E(DIHE)=1.680 E(IMPR)=8.834 E(VDW )=21.255 E(ELEC)=20.749 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=2.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11366.550 E(kin)=2720.573 temperature=201.036 | | Etotal =-14087.123 grad(E)=22.019 E(BOND)=1176.076 E(ANGL)=697.311 | | E(DIHE)=1474.832 E(IMPR)=153.166 E(VDW )=1453.069 E(ELEC)=-19102.009 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=58.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.870 E(kin)=26.990 temperature=1.994 | | Etotal =106.125 grad(E)=0.299 E(BOND)=22.278 E(ANGL)=17.468 | | E(DIHE)=6.339 E(IMPR)=9.059 E(VDW )=42.795 E(ELEC)=72.599 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=4.494 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.01084 -0.00864 -0.00913 ang. mom. [amu A/ps] : 13665.96369 148283.15658 -73834.38711 kin. ener. [Kcal/mol] : 0.07471 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-11768.272 E(kin)=2358.654 temperature=174.292 | | Etotal =-14126.926 grad(E)=21.783 E(BOND)=1177.296 E(ANGL)=705.547 | | E(DIHE)=1477.966 E(IMPR)=153.604 E(VDW )=1444.546 E(ELEC)=-19143.827 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=55.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12185.406 E(kin)=2375.053 temperature=175.504 | | Etotal =-14560.459 grad(E)=20.518 E(BOND)=1089.739 E(ANGL)=638.544 | | E(DIHE)=1472.627 E(IMPR)=141.463 E(VDW )=1445.415 E(ELEC)=-19407.021 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=56.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12021.413 E(kin)=2419.159 temperature=178.763 | | Etotal =-14440.572 grad(E)=20.944 E(BOND)=1118.211 E(ANGL)=643.264 | | E(DIHE)=1477.099 E(IMPR)=141.508 E(VDW )=1424.397 E(ELEC)=-19301.730 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=55.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.956 E(kin)=35.181 temperature=2.600 | | Etotal =129.926 grad(E)=0.368 E(BOND)=26.291 E(ANGL)=23.610 | | E(DIHE)=2.427 E(IMPR)=8.405 E(VDW )=14.259 E(ELEC)=90.203 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12225.512 E(kin)=2360.934 temperature=174.460 | | Etotal =-14586.445 grad(E)=20.461 E(BOND)=1115.172 E(ANGL)=624.392 | | E(DIHE)=1477.629 E(IMPR)=138.022 E(VDW )=1526.362 E(ELEC)=-19527.262 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=57.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12216.033 E(kin)=2372.988 temperature=175.351 | | Etotal =-14589.021 grad(E)=20.511 E(BOND)=1101.720 E(ANGL)=634.927 | | E(DIHE)=1474.739 E(IMPR)=138.453 E(VDW )=1515.194 E(ELEC)=-19514.164 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=58.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.125 E(kin)=16.147 temperature=1.193 | | Etotal =16.144 grad(E)=0.183 E(BOND)=22.494 E(ANGL)=11.969 | | E(DIHE)=2.363 E(IMPR)=7.027 E(VDW )=29.661 E(ELEC)=41.116 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=3.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12118.723 E(kin)=2396.074 temperature=177.057 | | Etotal =-14514.797 grad(E)=20.728 E(BOND)=1109.966 E(ANGL)=639.096 | | E(DIHE)=1475.919 E(IMPR)=139.980 E(VDW )=1469.796 E(ELEC)=-19407.947 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=56.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.107 E(kin)=35.807 temperature=2.646 | | Etotal =118.659 grad(E)=0.362 E(BOND)=25.819 E(ANGL)=19.176 | | E(DIHE)=2.670 E(IMPR)=7.896 E(VDW )=51.015 E(ELEC)=127.262 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12304.671 E(kin)=2382.329 temperature=176.042 | | Etotal =-14687.001 grad(E)=20.195 E(BOND)=1101.198 E(ANGL)=614.835 | | E(DIHE)=1467.813 E(IMPR)=130.661 E(VDW )=1575.004 E(ELEC)=-19636.819 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=58.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12293.172 E(kin)=2378.425 temperature=175.753 | | Etotal =-14671.598 grad(E)=20.342 E(BOND)=1101.050 E(ANGL)=620.193 | | E(DIHE)=1473.087 E(IMPR)=133.081 E(VDW )=1550.397 E(ELEC)=-19611.292 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=60.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.107 E(kin)=19.043 temperature=1.407 | | Etotal =29.625 grad(E)=0.145 E(BOND)=17.387 E(ANGL)=13.997 | | E(DIHE)=2.231 E(IMPR)=4.959 E(VDW )=19.803 E(ELEC)=39.641 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12176.873 E(kin)=2390.191 temperature=176.622 | | Etotal =-14567.064 grad(E)=20.599 E(BOND)=1106.994 E(ANGL)=632.795 | | E(DIHE)=1474.975 E(IMPR)=137.681 E(VDW )=1496.663 E(ELEC)=-19475.729 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=58.066 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.654 E(kin)=32.324 temperature=2.389 | | Etotal =123.056 grad(E)=0.357 E(BOND)=23.724 E(ANGL)=19.744 | | E(DIHE)=2.863 E(IMPR)=7.767 E(VDW )=57.528 E(ELEC)=143.212 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=4.532 | | 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 547972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12309.864 E(kin)=2390.201 temperature=176.623 | | Etotal =-14700.065 grad(E)=20.281 E(BOND)=1116.744 E(ANGL)=603.027 | | E(DIHE)=1480.767 E(IMPR)=148.180 E(VDW )=1642.796 E(ELEC)=-19760.839 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=67.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12325.672 E(kin)=2369.175 temperature=175.069 | | Etotal =-14694.847 grad(E)=20.278 E(BOND)=1098.419 E(ANGL)=615.741 | | E(DIHE)=1473.382 E(IMPR)=140.293 E(VDW )=1600.881 E(ELEC)=-19682.055 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=57.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.762 E(kin)=16.125 temperature=1.192 | | Etotal =16.928 grad(E)=0.140 E(BOND)=18.682 E(ANGL)=11.697 | | E(DIHE)=4.208 E(IMPR)=5.623 E(VDW )=35.531 E(ELEC)=45.793 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12214.073 E(kin)=2384.937 temperature=176.234 | | Etotal =-14599.009 grad(E)=20.519 E(BOND)=1104.850 E(ANGL)=628.531 | | E(DIHE)=1474.577 E(IMPR)=138.334 E(VDW )=1522.717 E(ELEC)=-19527.310 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=57.880 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.206 E(kin)=30.520 temperature=2.255 | | Etotal =120.376 grad(E)=0.346 E(BOND)=22.873 E(ANGL)=19.522 | | E(DIHE)=3.324 E(IMPR)=7.378 E(VDW )=69.529 E(ELEC)=154.559 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=4.479 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.01135 0.02349 0.00673 ang. mom. [amu A/ps] : 91139.29552 68479.84809-117017.58851 kin. ener. [Kcal/mol] : 0.19687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-12675.681 E(kin)=2006.454 temperature=148.266 | | Etotal =-14682.135 grad(E)=20.393 E(BOND)=1110.489 E(ANGL)=622.255 | | E(DIHE)=1480.767 E(IMPR)=153.137 E(VDW )=1642.796 E(ELEC)=-19760.839 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=67.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13012.007 E(kin)=2061.367 temperature=152.324 | | Etotal =-15073.374 grad(E)=19.006 E(BOND)=1066.561 E(ANGL)=555.956 | | E(DIHE)=1466.960 E(IMPR)=122.865 E(VDW )=1603.933 E(ELEC)=-19956.242 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=65.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12875.516 E(kin)=2072.031 temperature=153.112 | | Etotal =-14947.547 grad(E)=19.343 E(BOND)=1056.946 E(ANGL)=573.311 | | E(DIHE)=1471.480 E(IMPR)=132.608 E(VDW )=1630.106 E(ELEC)=-19871.754 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=58.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.941 E(kin)=28.257 temperature=2.088 | | Etotal =96.338 grad(E)=0.351 E(BOND)=23.699 E(ANGL)=17.949 | | E(DIHE)=3.903 E(IMPR)=5.400 E(VDW )=12.130 E(ELEC)=64.785 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13100.836 E(kin)=2021.815 temperature=149.401 | | Etotal =-15122.651 grad(E)=18.692 E(BOND)=1048.784 E(ANGL)=562.396 | | E(DIHE)=1469.483 E(IMPR)=121.330 E(VDW )=1626.763 E(ELEC)=-20009.562 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=57.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13050.764 E(kin)=2039.373 temperature=150.699 | | Etotal =-15090.137 grad(E)=18.922 E(BOND)=1033.456 E(ANGL)=561.258 | | E(DIHE)=1471.264 E(IMPR)=124.033 E(VDW )=1610.456 E(ELEC)=-19952.963 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=61.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.380 E(kin)=13.825 temperature=1.022 | | Etotal =31.573 grad(E)=0.202 E(BOND)=15.697 E(ANGL)=11.450 | | E(DIHE)=3.325 E(IMPR)=6.406 E(VDW )=12.504 E(ELEC)=35.697 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12963.140 E(kin)=2055.702 temperature=151.905 | | Etotal =-15018.842 grad(E)=19.132 E(BOND)=1045.201 E(ANGL)=567.284 | | E(DIHE)=1471.372 E(IMPR)=128.320 E(VDW )=1620.281 E(ELEC)=-19912.358 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=59.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.235 E(kin)=27.594 temperature=2.039 | | Etotal =101.103 grad(E)=0.355 E(BOND)=23.280 E(ANGL)=16.216 | | E(DIHE)=3.627 E(IMPR)=7.313 E(VDW )=15.757 E(ELEC)=66.215 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=4.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13114.814 E(kin)=2022.203 temperature=149.430 | | Etotal =-15137.018 grad(E)=19.006 E(BOND)=1039.316 E(ANGL)=536.091 | | E(DIHE)=1467.454 E(IMPR)=131.812 E(VDW )=1624.973 E(ELEC)=-19997.068 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=59.253 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13111.366 E(kin)=2032.169 temperature=150.167 | | Etotal =-15143.535 grad(E)=18.785 E(BOND)=1028.870 E(ANGL)=559.003 | | E(DIHE)=1469.677 E(IMPR)=127.794 E(VDW )=1631.462 E(ELEC)=-20021.076 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=58.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.043 E(kin)=13.173 temperature=0.973 | | Etotal =12.697 grad(E)=0.177 E(BOND)=19.521 E(ANGL)=13.763 | | E(DIHE)=2.724 E(IMPR)=7.112 E(VDW )=12.352 E(ELEC)=26.108 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=5.188 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13012.549 E(kin)=2047.858 temperature=151.326 | | Etotal =-15060.406 grad(E)=19.017 E(BOND)=1039.757 E(ANGL)=564.524 | | E(DIHE)=1470.807 E(IMPR)=128.145 E(VDW )=1624.008 E(ELEC)=-19948.597 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=59.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.548 E(kin)=26.240 temperature=1.939 | | Etotal =101.605 grad(E)=0.348 E(BOND)=23.401 E(ANGL)=15.928 | | E(DIHE)=3.447 E(IMPR)=7.251 E(VDW )=15.626 E(ELEC)=76.005 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=4.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13127.615 E(kin)=2036.822 temperature=150.510 | | Etotal =-15164.437 grad(E)=18.861 E(BOND)=1025.176 E(ANGL)=546.264 | | E(DIHE)=1470.930 E(IMPR)=134.973 E(VDW )=1596.427 E(ELEC)=-19997.365 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=57.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13130.451 E(kin)=2031.554 temperature=150.121 | | Etotal =-15162.005 grad(E)=18.731 E(BOND)=1022.592 E(ANGL)=553.709 | | E(DIHE)=1470.357 E(IMPR)=130.716 E(VDW )=1583.597 E(ELEC)=-19981.052 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=56.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.454 E(kin)=13.122 temperature=0.970 | | Etotal =13.688 grad(E)=0.191 E(BOND)=18.144 E(ANGL)=11.928 | | E(DIHE)=2.800 E(IMPR)=4.615 E(VDW )=18.828 E(ELEC)=29.784 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13042.024 E(kin)=2043.782 temperature=151.025 | | Etotal =-15085.806 grad(E)=18.945 E(BOND)=1035.466 E(ANGL)=561.820 | | E(DIHE)=1470.694 E(IMPR)=128.787 E(VDW )=1613.905 E(ELEC)=-19956.711 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=58.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.720 E(kin)=24.684 temperature=1.824 | | Etotal =98.615 grad(E)=0.340 E(BOND)=23.415 E(ANGL)=15.741 | | E(DIHE)=3.303 E(IMPR)=6.782 E(VDW )=24.040 E(ELEC)=68.933 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=4.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.01436 0.01244 0.00485 ang. mom. [amu A/ps] :-107236.91208 83911.39036 -38653.79755 kin. ener. [Kcal/mol] : 0.10428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-13469.059 E(kin)=1675.620 temperature=123.819 | | Etotal =-15144.679 grad(E)=18.990 E(BOND)=1025.176 E(ANGL)=563.025 | | E(DIHE)=1470.930 E(IMPR)=137.970 E(VDW )=1596.427 E(ELEC)=-19997.365 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=57.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13815.639 E(kin)=1710.534 temperature=126.399 | | Etotal =-15526.173 grad(E)=17.436 E(BOND)=991.991 E(ANGL)=487.221 | | E(DIHE)=1464.125 E(IMPR)=111.828 E(VDW )=1678.295 E(ELEC)=-20323.451 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=62.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13676.039 E(kin)=1734.258 temperature=128.152 | | Etotal =-15410.297 grad(E)=17.881 E(BOND)=976.230 E(ANGL)=514.240 | | E(DIHE)=1468.824 E(IMPR)=120.480 E(VDW )=1603.928 E(ELEC)=-20155.006 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=59.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.128 E(kin)=24.732 temperature=1.828 | | Etotal =95.985 grad(E)=0.387 E(BOND)=23.574 E(ANGL)=17.354 | | E(DIHE)=3.740 E(IMPR)=5.438 E(VDW )=28.433 E(ELEC)=91.661 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=2.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13911.169 E(kin)=1713.109 temperature=126.590 | | Etotal =-15624.278 grad(E)=16.921 E(BOND)=991.494 E(ANGL)=491.816 | | E(DIHE)=1466.579 E(IMPR)=115.356 E(VDW )=1743.555 E(ELEC)=-20492.903 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=58.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13852.860 E(kin)=1703.002 temperature=125.843 | | Etotal =-15555.862 grad(E)=17.463 E(BOND)=972.286 E(ANGL)=500.814 | | E(DIHE)=1468.100 E(IMPR)=113.667 E(VDW )=1747.777 E(ELEC)=-20419.539 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=59.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.239 E(kin)=15.214 temperature=1.124 | | Etotal =33.845 grad(E)=0.248 E(BOND)=23.346 E(ANGL)=12.368 | | E(DIHE)=2.197 E(IMPR)=4.706 E(VDW )=23.027 E(ELEC)=46.754 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13764.449 E(kin)=1718.630 temperature=126.998 | | Etotal =-15483.079 grad(E)=17.672 E(BOND)=974.258 E(ANGL)=507.527 | | E(DIHE)=1468.462 E(IMPR)=117.074 E(VDW )=1675.852 E(ELEC)=-20287.273 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=59.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.807 E(kin)=25.803 temperature=1.907 | | Etotal =102.355 grad(E)=0.386 E(BOND)=23.543 E(ANGL)=16.496 | | E(DIHE)=3.088 E(IMPR)=6.121 E(VDW )=76.436 E(ELEC)=150.958 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=3.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13920.297 E(kin)=1725.897 temperature=127.535 | | Etotal =-15646.194 grad(E)=16.975 E(BOND)=968.582 E(ANGL)=469.518 | | E(DIHE)=1464.241 E(IMPR)=105.169 E(VDW )=1759.458 E(ELEC)=-20481.564 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=66.763 | | 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)=-13921.755 E(kin)=1693.287 temperature=125.125 | | Etotal =-15615.042 grad(E)=17.284 E(BOND)=964.529 E(ANGL)=487.710 | | E(DIHE)=1465.876 E(IMPR)=113.869 E(VDW )=1776.071 E(ELEC)=-20483.825 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=59.468 | | 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)=4.930 E(kin)=14.640 temperature=1.082 | | Etotal =14.724 grad(E)=0.235 E(BOND)=14.547 E(ANGL)=12.845 | | E(DIHE)=1.901 E(IMPR)=4.740 E(VDW )=11.920 E(ELEC)=17.702 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=3.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13816.884 E(kin)=1710.182 temperature=126.373 | | Etotal =-15527.067 grad(E)=17.543 E(BOND)=971.015 E(ANGL)=500.921 | | E(DIHE)=1467.600 E(IMPR)=116.006 E(VDW )=1709.259 E(ELEC)=-20352.790 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=59.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.135 E(kin)=25.652 temperature=1.896 | | Etotal =104.530 grad(E)=0.389 E(BOND)=21.473 E(ANGL)=17.991 | | E(DIHE)=3.008 E(IMPR)=5.895 E(VDW )=78.577 E(ELEC)=154.537 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=3.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13959.335 E(kin)=1687.752 temperature=124.716 | | Etotal =-15647.088 grad(E)=17.290 E(BOND)=976.338 E(ANGL)=480.153 | | E(DIHE)=1469.301 E(IMPR)=119.562 E(VDW )=1785.003 E(ELEC)=-20536.016 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=56.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13956.126 E(kin)=1695.916 temperature=125.319 | | Etotal =-15652.042 grad(E)=17.187 E(BOND)=960.751 E(ANGL)=482.798 | | E(DIHE)=1467.271 E(IMPR)=110.981 E(VDW )=1762.522 E(ELEC)=-20496.995 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=59.336 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.399 E(kin)=11.072 temperature=0.818 | | Etotal =11.258 grad(E)=0.113 E(BOND)=17.813 E(ANGL)=9.287 | | E(DIHE)=1.850 E(IMPR)=4.570 E(VDW )=9.649 E(ELEC)=19.114 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=3.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13851.695 E(kin)=1706.616 temperature=126.110 | | Etotal =-15558.311 grad(E)=17.454 E(BOND)=968.449 E(ANGL)=496.391 | | E(DIHE)=1467.518 E(IMPR)=114.749 E(VDW )=1722.574 E(ELEC)=-20388.841 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=59.503 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.908 E(kin)=23.714 temperature=1.752 | | Etotal =105.617 grad(E)=0.375 E(BOND)=21.092 E(ANGL)=18.053 | | E(DIHE)=2.768 E(IMPR)=6.001 E(VDW )=72.013 E(ELEC)=147.992 | | E(HARM)=0.000 E(CDIH)=0.618 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.00519 0.01544 -0.00055 ang. mom. [amu A/ps] :-180876.62900 81628.55155 -26784.69928 kin. ener. [Kcal/mol] : 0.07207 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-14255.696 E(kin)=1377.947 temperature=101.823 | | Etotal =-15633.643 grad(E)=17.366 E(BOND)=976.338 E(ANGL)=493.598 | | E(DIHE)=1469.301 E(IMPR)=119.562 E(VDW )=1785.003 E(ELEC)=-20536.016 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=56.653 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14597.069 E(kin)=1358.755 temperature=100.405 | | Etotal =-15955.824 grad(E)=15.916 E(BOND)=917.453 E(ANGL)=419.567 | | E(DIHE)=1468.566 E(IMPR)=93.994 E(VDW )=1785.179 E(ELEC)=-20708.832 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=67.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14471.755 E(kin)=1394.497 temperature=103.046 | | Etotal =-15866.252 grad(E)=16.129 E(BOND)=910.870 E(ANGL)=447.607 | | E(DIHE)=1466.623 E(IMPR)=105.720 E(VDW )=1769.648 E(ELEC)=-20626.190 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=58.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.963 E(kin)=23.278 temperature=1.720 | | Etotal =86.462 grad(E)=0.371 E(BOND)=21.634 E(ANGL)=18.354 | | E(DIHE)=1.557 E(IMPR)=5.918 E(VDW )=14.611 E(ELEC)=55.624 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=3.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14687.011 E(kin)=1349.324 temperature=99.708 | | Etotal =-16036.334 grad(E)=15.598 E(BOND)=931.016 E(ANGL)=414.383 | | E(DIHE)=1459.598 E(IMPR)=103.259 E(VDW )=1839.165 E(ELEC)=-20844.874 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=60.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14639.698 E(kin)=1363.889 temperature=100.784 | | Etotal =-16003.587 grad(E)=15.683 E(BOND)=897.631 E(ANGL)=432.746 | | E(DIHE)=1463.013 E(IMPR)=102.428 E(VDW )=1831.715 E(ELEC)=-20791.858 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=59.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.836 E(kin)=10.526 temperature=0.778 | | Etotal =33.180 grad(E)=0.183 E(BOND)=20.337 E(ANGL)=10.374 | | E(DIHE)=2.422 E(IMPR)=4.615 E(VDW )=19.393 E(ELEC)=53.644 | | E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=2.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14555.726 E(kin)=1379.193 temperature=101.915 | | Etotal =-15934.919 grad(E)=15.906 E(BOND)=904.251 E(ANGL)=440.177 | | E(DIHE)=1464.818 E(IMPR)=104.074 E(VDW )=1800.681 E(ELEC)=-20709.024 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=59.016 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.713 E(kin)=23.676 temperature=1.750 | | Etotal =94.887 grad(E)=0.368 E(BOND)=22.014 E(ANGL)=16.657 | | E(DIHE)=2.721 E(IMPR)=5.556 E(VDW )=35.466 E(ELEC)=99.234 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=3.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14671.754 E(kin)=1366.270 temperature=100.960 | | Etotal =-16038.023 grad(E)=15.469 E(BOND)=908.746 E(ANGL)=431.232 | | E(DIHE)=1467.986 E(IMPR)=101.128 E(VDW )=1822.446 E(ELEC)=-20830.552 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=59.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14676.345 E(kin)=1351.697 temperature=99.883 | | Etotal =-16028.041 grad(E)=15.603 E(BOND)=896.261 E(ANGL)=435.625 | | E(DIHE)=1464.731 E(IMPR)=101.458 E(VDW )=1832.669 E(ELEC)=-20816.634 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=56.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.365 E(kin)=9.425 temperature=0.696 | | Etotal =10.629 grad(E)=0.165 E(BOND)=15.401 E(ANGL)=9.368 | | E(DIHE)=2.291 E(IMPR)=3.683 E(VDW )=7.928 E(ELEC)=17.739 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=3.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14595.932 E(kin)=1370.028 temperature=101.238 | | Etotal =-15965.960 grad(E)=15.805 E(BOND)=901.588 E(ANGL)=438.659 | | E(DIHE)=1464.789 E(IMPR)=103.202 E(VDW )=1811.344 E(ELEC)=-20744.894 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=58.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.936 E(kin)=23.902 temperature=1.766 | | Etotal =89.258 grad(E)=0.346 E(BOND)=20.404 E(ANGL)=14.793 | | E(DIHE)=2.586 E(IMPR)=5.160 E(VDW )=32.968 E(ELEC)=96.141 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=3.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14654.482 E(kin)=1351.583 temperature=99.875 | | Etotal =-16006.065 grad(E)=15.762 E(BOND)=920.943 E(ANGL)=447.156 | | E(DIHE)=1465.410 E(IMPR)=107.471 E(VDW )=1868.462 E(ELEC)=-20877.322 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=59.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14679.684 E(kin)=1350.872 temperature=99.822 | | Etotal =-16030.555 grad(E)=15.605 E(BOND)=889.194 E(ANGL)=433.330 | | E(DIHE)=1464.883 E(IMPR)=107.950 E(VDW )=1836.145 E(ELEC)=-20824.824 | | E(HARM)=0.000 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=61.336 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.344 E(kin)=10.706 temperature=0.791 | | Etotal =16.561 grad(E)=0.118 E(BOND)=15.773 E(ANGL)=8.130 | | E(DIHE)=2.165 E(IMPR)=6.349 E(VDW )=20.836 E(ELEC)=23.113 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=3.667 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14616.870 E(kin)=1365.239 temperature=100.884 | | Etotal =-15982.109 grad(E)=15.755 E(BOND)=898.489 E(ANGL)=437.327 | | E(DIHE)=1464.813 E(IMPR)=104.389 E(VDW )=1817.544 E(ELEC)=-20764.877 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=59.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.204 E(kin)=22.933 temperature=1.695 | | Etotal =82.621 grad(E)=0.317 E(BOND)=20.081 E(ANGL)=13.637 | | E(DIHE)=2.488 E(IMPR)=5.854 E(VDW )=32.234 E(ELEC)=90.905 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=3.678 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : 0.01576 -0.00958 -0.00197 ang. mom. [amu A/ps] : -70755.55266 -2044.62091 4185.48674 kin. ener. [Kcal/mol] : 0.09338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-14981.067 E(kin)=1024.998 temperature=75.742 | | Etotal =-16006.065 grad(E)=15.762 E(BOND)=920.943 E(ANGL)=447.156 | | E(DIHE)=1465.410 E(IMPR)=107.471 E(VDW )=1868.462 E(ELEC)=-20877.322 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=59.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15356.457 E(kin)=1013.533 temperature=74.895 | | Etotal =-16369.990 grad(E)=13.736 E(BOND)=839.725 E(ANGL)=380.621 | | E(DIHE)=1463.735 E(IMPR)=96.698 E(VDW )=1894.946 E(ELEC)=-21104.359 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=56.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15228.185 E(kin)=1060.238 temperature=78.346 | | Etotal =-16288.423 grad(E)=13.941 E(BOND)=830.310 E(ANGL)=384.658 | | E(DIHE)=1465.054 E(IMPR)=101.010 E(VDW )=1858.060 E(ELEC)=-20988.611 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=59.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.087 E(kin)=31.090 temperature=2.297 | | Etotal =96.959 grad(E)=0.493 E(BOND)=22.873 E(ANGL)=16.770 | | E(DIHE)=2.111 E(IMPR)=6.191 E(VDW )=16.016 E(ELEC)=72.659 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=1.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15428.811 E(kin)=1020.628 temperature=75.419 | | Etotal =-16449.439 grad(E)=13.215 E(BOND)=836.711 E(ANGL)=357.640 | | E(DIHE)=1461.852 E(IMPR)=88.023 E(VDW )=1923.818 E(ELEC)=-21175.214 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=55.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15396.246 E(kin)=1023.745 temperature=75.649 | | Etotal =-16419.991 grad(E)=13.418 E(BOND)=821.981 E(ANGL)=375.215 | | E(DIHE)=1461.131 E(IMPR)=91.245 E(VDW )=1913.722 E(ELEC)=-21141.491 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=56.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.155 E(kin)=10.049 temperature=0.743 | | Etotal =20.952 grad(E)=0.222 E(BOND)=17.197 E(ANGL)=8.753 | | E(DIHE)=1.623 E(IMPR)=2.950 E(VDW )=13.130 E(ELEC)=31.749 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=2.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15312.215 E(kin)=1041.991 temperature=76.998 | | Etotal =-16354.207 grad(E)=13.680 E(BOND)=826.145 E(ANGL)=379.936 | | E(DIHE)=1463.093 E(IMPR)=96.127 E(VDW )=1885.891 E(ELEC)=-21065.051 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=58.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.812 E(kin)=29.440 temperature=2.175 | | Etotal =96.164 grad(E)=0.463 E(BOND)=20.659 E(ANGL)=14.185 | | E(DIHE)=2.719 E(IMPR)=6.882 E(VDW )=31.449 E(ELEC)=94.798 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=2.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15416.012 E(kin)=1019.061 temperature=75.303 | | Etotal =-16435.073 grad(E)=13.263 E(BOND)=820.052 E(ANGL)=356.283 | | E(DIHE)=1459.011 E(IMPR)=87.226 E(VDW )=1851.706 E(ELEC)=-21076.991 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=66.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15428.530 E(kin)=1013.331 temperature=74.880 | | Etotal =-16441.861 grad(E)=13.325 E(BOND)=813.166 E(ANGL)=363.268 | | E(DIHE)=1459.787 E(IMPR)=91.770 E(VDW )=1889.188 E(ELEC)=-21120.607 | | E(HARM)=0.000 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=60.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.481 E(kin)=6.800 temperature=0.502 | | Etotal =9.469 grad(E)=0.125 E(BOND)=18.037 E(ANGL)=7.824 | | E(DIHE)=1.715 E(IMPR)=3.143 E(VDW )=27.168 E(ELEC)=41.354 | | E(HARM)=0.000 E(CDIH)=0.429 E(NCS )=0.000 E(NOE )=2.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15350.987 E(kin)=1032.438 temperature=76.292 | | Etotal =-16383.425 grad(E)=13.561 E(BOND)=821.819 E(ANGL)=374.380 | | E(DIHE)=1461.991 E(IMPR)=94.675 E(VDW )=1886.990 E(ELEC)=-21083.570 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=59.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.190 E(kin)=27.852 temperature=2.058 | | Etotal =88.895 grad(E)=0.420 E(BOND)=20.747 E(ANGL)=14.707 | | E(DIHE)=2.888 E(IMPR)=6.252 E(VDW )=30.130 E(ELEC)=85.130 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=2.737 | | 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 562697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15404.183 E(kin)=1016.956 temperature=75.148 | | Etotal =-16421.139 grad(E)=13.310 E(BOND)=831.852 E(ANGL)=369.367 | | E(DIHE)=1463.747 E(IMPR)=90.491 E(VDW )=1858.835 E(ELEC)=-21094.226 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15412.611 E(kin)=1013.442 temperature=74.888 | | Etotal =-16426.053 grad(E)=13.370 E(BOND)=814.196 E(ANGL)=373.726 | | E(DIHE)=1460.669 E(IMPR)=89.761 E(VDW )=1840.183 E(ELEC)=-21062.944 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=57.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.234 E(kin)=6.287 temperature=0.465 | | Etotal =8.959 grad(E)=0.097 E(BOND)=16.747 E(ANGL)=7.927 | | E(DIHE)=2.274 E(IMPR)=4.190 E(VDW )=14.365 E(ELEC)=25.128 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15366.393 E(kin)=1027.689 temperature=75.941 | | Etotal =-16394.082 grad(E)=13.514 E(BOND)=819.913 E(ANGL)=374.217 | | E(DIHE)=1461.660 E(IMPR)=93.447 E(VDW )=1875.288 E(ELEC)=-21078.413 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=58.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.805 E(kin)=25.678 temperature=1.897 | | Etotal =79.294 grad(E)=0.376 E(BOND)=20.096 E(ANGL)=13.342 | | E(DIHE)=2.806 E(IMPR)=6.183 E(VDW )=33.812 E(ELEC)=75.319 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=2.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.00371 -0.00196 -0.01088 ang. mom. [amu A/ps] : -49777.11251-110540.44944 -4415.24656 kin. ener. [Kcal/mol] : 0.03692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-15758.553 E(kin)=662.586 temperature=48.962 | | Etotal =-16421.139 grad(E)=13.310 E(BOND)=831.852 E(ANGL)=369.367 | | E(DIHE)=1463.747 E(IMPR)=90.491 E(VDW )=1858.835 E(ELEC)=-21094.226 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=56.908 | | 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 562946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16105.547 E(kin)=696.205 temperature=51.446 | | Etotal =-16801.752 grad(E)=10.846 E(BOND)=759.403 E(ANGL)=294.988 | | E(DIHE)=1456.010 E(IMPR)=78.763 E(VDW )=1898.380 E(ELEC)=-21353.834 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=63.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15976.250 E(kin)=719.415 temperature=53.161 | | Etotal =-16695.665 grad(E)=11.373 E(BOND)=755.166 E(ANGL)=318.540 | | E(DIHE)=1461.512 E(IMPR)=80.301 E(VDW )=1843.312 E(ELEC)=-21210.285 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=54.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.286 E(kin)=25.463 temperature=1.882 | | Etotal =94.506 grad(E)=0.531 E(BOND)=19.763 E(ANGL)=18.014 | | E(DIHE)=2.703 E(IMPR)=2.347 E(VDW )=27.748 E(ELEC)=86.453 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16161.604 E(kin)=682.330 temperature=50.421 | | Etotal =-16843.933 grad(E)=10.506 E(BOND)=766.850 E(ANGL)=292.606 | | E(DIHE)=1458.262 E(IMPR)=77.947 E(VDW )=1993.375 E(ELEC)=-21487.211 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=53.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16136.201 E(kin)=682.986 temperature=50.469 | | Etotal =-16819.186 grad(E)=10.782 E(BOND)=743.486 E(ANGL)=296.651 | | E(DIHE)=1455.903 E(IMPR)=79.823 E(VDW )=1957.160 E(ELEC)=-21412.434 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=59.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.992 E(kin)=9.611 temperature=0.710 | | Etotal =17.239 grad(E)=0.260 E(BOND)=16.495 E(ANGL)=6.472 | | E(DIHE)=2.472 E(IMPR)=2.473 E(VDW )=26.570 E(ELEC)=44.685 | | E(HARM)=0.000 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16056.225 E(kin)=701.200 temperature=51.815 | | Etotal =-16757.426 grad(E)=11.078 E(BOND)=749.326 E(ANGL)=307.595 | | E(DIHE)=1458.708 E(IMPR)=80.062 E(VDW )=1900.236 E(ELEC)=-21311.359 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=57.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.698 E(kin)=26.498 temperature=1.958 | | Etotal =91.808 grad(E)=0.512 E(BOND)=19.116 E(ANGL)=17.406 | | E(DIHE)=3.818 E(IMPR)=2.423 E(VDW )=63.074 E(ELEC)=122.276 | | E(HARM)=0.000 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=3.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16162.420 E(kin)=684.294 temperature=50.566 | | Etotal =-16846.714 grad(E)=10.738 E(BOND)=752.390 E(ANGL)=298.929 | | E(DIHE)=1455.898 E(IMPR)=81.272 E(VDW )=1985.434 E(ELEC)=-21476.676 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=54.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16167.957 E(kin)=677.063 temperature=50.031 | | Etotal =-16845.019 grad(E)=10.663 E(BOND)=745.279 E(ANGL)=301.561 | | E(DIHE)=1457.222 E(IMPR)=77.944 E(VDW )=1997.055 E(ELEC)=-21480.930 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=55.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.199 E(kin)=7.623 temperature=0.563 | | Etotal =7.790 grad(E)=0.177 E(BOND)=15.133 E(ANGL)=8.276 | | E(DIHE)=0.895 E(IMPR)=2.242 E(VDW )=5.701 E(ELEC)=16.175 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16093.469 E(kin)=693.154 temperature=51.220 | | Etotal =-16786.623 grad(E)=10.940 E(BOND)=747.977 E(ANGL)=305.584 | | E(DIHE)=1458.213 E(IMPR)=79.356 E(VDW )=1932.509 E(ELEC)=-21367.883 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=56.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.042 E(kin)=24.838 temperature=1.835 | | Etotal =85.699 grad(E)=0.473 E(BOND)=17.989 E(ANGL)=15.261 | | E(DIHE)=3.236 E(IMPR)=2.566 E(VDW )=68.892 E(ELEC)=128.237 | | E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=3.908 | | 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 564854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16143.697 E(kin)=669.178 temperature=49.449 | | Etotal =-16812.875 grad(E)=11.083 E(BOND)=768.464 E(ANGL)=311.089 | | E(DIHE)=1453.670 E(IMPR)=80.675 E(VDW )=1964.417 E(ELEC)=-21447.595 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=55.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16157.243 E(kin)=674.247 temperature=49.823 | | Etotal =-16831.490 grad(E)=10.704 E(BOND)=740.013 E(ANGL)=301.897 | | E(DIHE)=1455.059 E(IMPR)=83.097 E(VDW )=1962.884 E(ELEC)=-21432.053 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=56.422 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.472 E(kin)=7.028 temperature=0.519 | | Etotal =11.522 grad(E)=0.195 E(BOND)=13.685 E(ANGL)=6.530 | | E(DIHE)=1.471 E(IMPR)=3.899 E(VDW )=6.153 E(ELEC)=16.568 | | E(HARM)=0.000 E(CDIH)=0.508 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16109.412 E(kin)=688.428 temperature=50.871 | | Etotal =-16797.840 grad(E)=10.881 E(BOND)=745.986 E(ANGL)=304.662 | | E(DIHE)=1457.424 E(IMPR)=80.291 E(VDW )=1940.103 E(ELEC)=-21383.925 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=56.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.990 E(kin)=23.283 temperature=1.720 | | Etotal =76.934 grad(E)=0.433 E(BOND)=17.361 E(ANGL)=13.707 | | E(DIHE)=3.203 E(IMPR)=3.371 E(VDW )=61.172 E(ELEC)=114.779 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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 4540 SELRPN: 532 atoms have been selected out of 4540 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 4540 SELRPN: 532 atoms have been selected out of 4540 SELRPN: 532 atoms have been selected out of 4540 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 SELRPN: 4540 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 SELRPN: 2 atoms have been selected out of 4540 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 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 SELRPN: 6 atoms have been selected out of 4540 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 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 SELRPN: 1 atoms have been selected out of 4540 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 62 atoms have been selected out of 4540 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 SELRPN: 67 atoms have been selected out of 4540 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4540 atoms have been selected out of 4540 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= 13620 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/ps] : -0.00407 -0.00313 0.00110 ang. mom. [amu A/ps] : -41637.83703 -34754.75141 -9864.22317 kin. ener. [Kcal/mol] : 0.00749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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)=-16480.626 E(kin)=332.249 temperature=24.551 | | Etotal =-16812.875 grad(E)=11.083 E(BOND)=768.464 E(ANGL)=311.089 | | E(DIHE)=1453.670 E(IMPR)=80.675 E(VDW )=1964.417 E(ELEC)=-21447.595 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=55.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16839.435 E(kin)=352.588 temperature=26.054 | | Etotal =-17192.023 grad(E)=7.698 E(BOND)=677.513 E(ANGL)=241.095 | | E(DIHE)=1456.849 E(IMPR)=67.059 E(VDW )=2003.680 E(ELEC)=-21696.101 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=56.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16707.582 E(kin)=382.330 temperature=28.252 | | Etotal =-17089.912 grad(E)=8.410 E(BOND)=678.029 E(ANGL)=255.143 | | E(DIHE)=1455.246 E(IMPR)=72.504 E(VDW )=1958.746 E(ELEC)=-21566.682 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=56.008 | | 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)=110.904 E(kin)=25.782 temperature=1.905 | | Etotal =92.186 grad(E)=0.736 E(BOND)=19.576 E(ANGL)=16.103 | | E(DIHE)=1.110 E(IMPR)=2.707 E(VDW )=18.648 E(ELEC)=78.540 | | E(HARM)=0.000 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=1.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16889.757 E(kin)=341.888 temperature=25.264 | | Etotal =-17231.645 grad(E)=7.247 E(BOND)=687.336 E(ANGL)=228.142 | | E(DIHE)=1453.604 E(IMPR)=67.398 E(VDW )=2069.136 E(ELEC)=-21794.068 | | E(HARM)=0.000 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=55.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16869.467 E(kin)=344.119 temperature=25.429 | | Etotal =-17213.586 grad(E)=7.568 E(BOND)=669.456 E(ANGL)=239.855 | | E(DIHE)=1455.510 E(IMPR)=66.319 E(VDW )=2049.252 E(ELEC)=-21750.787 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=55.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.479 E(kin)=8.318 temperature=0.615 | | Etotal =15.164 grad(E)=0.321 E(BOND)=15.713 E(ANGL)=6.638 | | E(DIHE)=1.633 E(IMPR)=1.326 E(VDW )=18.129 E(ELEC)=29.309 | | E(HARM)=0.000 E(CDIH)=0.176 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 100 steps ----------------------------- | E(kin)+E(total)=-16788.525 E(kin)=363.225 temperature=26.840 | | Etotal =-17151.749 grad(E)=7.989 E(BOND)=673.743 E(ANGL)=247.499 | | E(DIHE)=1455.378 E(IMPR)=69.411 E(VDW )=2003.999 E(ELEC)=-21658.734 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=55.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.165 E(kin)=27.055 temperature=1.999 | | Etotal =90.487 grad(E)=0.707 E(BOND)=18.260 E(ANGL)=14.495 | | E(DIHE)=1.403 E(IMPR)=3.756 E(VDW )=48.847 E(ELEC)=109.487 | | E(HARM)=0.000 E(CDIH)=0.255 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16885.863 E(kin)=348.388 temperature=25.744 | | Etotal =-17234.251 grad(E)=7.313 E(BOND)=681.722 E(ANGL)=235.251 | | E(DIHE)=1455.764 E(IMPR)=64.099 E(VDW )=2034.378 E(ELEC)=-21764.624 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=58.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16887.854 E(kin)=338.125 temperature=24.986 | | Etotal =-17225.979 grad(E)=7.471 E(BOND)=666.588 E(ANGL)=238.079 | | E(DIHE)=1453.738 E(IMPR)=67.392 E(VDW )=2058.644 E(ELEC)=-21768.243 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=57.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.594 E(kin)=5.893 temperature=0.435 | | Etotal =6.342 grad(E)=0.210 E(BOND)=14.449 E(ANGL)=4.693 | | E(DIHE)=1.584 E(IMPR)=1.852 E(VDW )=7.904 E(ELEC)=15.254 | | E(HARM)=0.000 E(CDIH)=0.260 E(NCS )=0.000 E(NOE )=1.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16821.634 E(kin)=354.858 temperature=26.222 | | Etotal =-17176.493 grad(E)=7.816 E(BOND)=671.358 E(ANGL)=244.359 | | E(DIHE)=1454.831 E(IMPR)=68.738 E(VDW )=2022.214 E(ELEC)=-21695.237 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=56.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.597 E(kin)=25.289 temperature=1.869 | | Etotal =81.832 grad(E)=0.638 E(BOND)=17.414 E(ANGL)=12.928 | | E(DIHE)=1.657 E(IMPR)=3.384 E(VDW )=47.698 E(ELEC)=103.606 | | E(HARM)=0.000 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=1.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16870.716 E(kin)=327.890 temperature=24.229 | | Etotal =-17198.607 grad(E)=7.875 E(BOND)=684.563 E(ANGL)=243.475 | | E(DIHE)=1458.187 E(IMPR)=70.638 E(VDW )=1987.284 E(ELEC)=-21698.595 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=54.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16882.757 E(kin)=336.236 temperature=24.846 | | Etotal =-17218.994 grad(E)=7.499 E(BOND)=663.666 E(ANGL)=240.554 | | E(DIHE)=1457.360 E(IMPR)=66.918 E(VDW )=1999.167 E(ELEC)=-21701.910 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=54.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.838 E(kin)=4.466 temperature=0.330 | | Etotal =8.315 grad(E)=0.146 E(BOND)=14.329 E(ANGL)=3.838 | | E(DIHE)=1.451 E(IMPR)=1.949 E(VDW )=13.849 E(ELEC)=23.974 | | E(HARM)=0.000 E(CDIH)=0.285 E(NCS )=0.000 E(NOE )=1.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16836.915 E(kin)=350.203 temperature=25.878 | | Etotal =-17187.118 grad(E)=7.737 E(BOND)=669.435 E(ANGL)=243.408 | | E(DIHE)=1455.463 E(IMPR)=68.283 E(VDW )=2016.452 E(ELEC)=-21696.905 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=55.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.586 E(kin)=23.445 temperature=1.732 | | Etotal =73.337 grad(E)=0.574 E(BOND)=17.026 E(ANGL)=11.478 | | E(DIHE)=1.946 E(IMPR)=3.188 E(VDW )=43.056 E(ELEC)=90.568 | | E(HARM)=0.000 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=2.028 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 26.36058 -2.16726 1.34280 velocity [A/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= 13620 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17198.607 grad(E)=7.875 E(BOND)=684.563 E(ANGL)=243.475 | | E(DIHE)=1458.187 E(IMPR)=70.638 E(VDW )=1987.284 E(ELEC)=-21698.595 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=54.690 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17206.329 grad(E)=7.572 E(BOND)=680.810 E(ANGL)=239.904 | | E(DIHE)=1458.159 E(IMPR)=70.121 E(VDW )=1987.082 E(ELEC)=-21698.235 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=54.690 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17262.143 grad(E)=5.077 E(BOND)=651.905 E(ANGL)=215.037 | | E(DIHE)=1457.947 E(IMPR)=66.850 E(VDW )=1985.371 E(ELEC)=-21694.997 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=54.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17300.535 grad(E)=4.023 E(BOND)=622.272 E(ANGL)=203.108 | | E(DIHE)=1457.739 E(IMPR)=67.125 E(VDW )=1982.845 E(ELEC)=-21689.283 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=54.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17322.387 grad(E)=5.124 E(BOND)=599.919 E(ANGL)=198.727 | | E(DIHE)=1457.629 E(IMPR)=72.094 E(VDW )=1980.493 E(ELEC)=-21686.902 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=54.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17323.108 grad(E)=4.305 E(BOND)=602.347 E(ANGL)=199.179 | | E(DIHE)=1457.630 E(IMPR)=68.518 E(VDW )=1980.828 E(ELEC)=-21687.263 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=54.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17346.100 grad(E)=2.389 E(BOND)=590.133 E(ANGL)=195.212 | | E(DIHE)=1457.169 E(IMPR)=63.656 E(VDW )=1978.368 E(ELEC)=-21686.275 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=54.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17346.107 grad(E)=2.433 E(BOND)=590.077 E(ANGL)=195.210 | | E(DIHE)=1457.162 E(IMPR)=63.738 E(VDW )=1978.326 E(ELEC)=-21686.257 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=54.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17354.814 grad(E)=1.913 E(BOND)=586.804 E(ANGL)=193.759 | | E(DIHE)=1457.000 E(IMPR)=62.058 E(VDW )=1977.042 E(ELEC)=-21687.000 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=54.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17355.124 grad(E)=2.282 E(BOND)=586.331 E(ANGL)=193.604 | | E(DIHE)=1456.984 E(IMPR)=62.865 E(VDW )=1976.761 E(ELEC)=-21687.170 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=54.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17366.251 grad(E)=1.917 E(BOND)=581.903 E(ANGL)=192.037 | | E(DIHE)=1456.849 E(IMPR)=61.542 E(VDW )=1974.978 E(ELEC)=-21688.932 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=54.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-17368.396 grad(E)=2.815 E(BOND)=580.689 E(ANGL)=191.828 | | E(DIHE)=1456.779 E(IMPR)=63.240 E(VDW )=1973.877 E(ELEC)=-21690.108 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=54.273 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17379.370 grad(E)=2.596 E(BOND)=578.571 E(ANGL)=191.791 | | E(DIHE)=1456.614 E(IMPR)=61.505 E(VDW )=1971.238 E(ELEC)=-21694.379 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=54.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17379.708 grad(E)=2.174 E(BOND)=578.450 E(ANGL)=191.559 | | E(DIHE)=1456.622 E(IMPR)=60.542 E(VDW )=1971.586 E(ELEC)=-21693.755 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=54.277 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.760 grad(E)=1.673 E(BOND)=577.039 E(ANGL)=190.203 | | E(DIHE)=1456.574 E(IMPR)=59.731 E(VDW )=1970.168 E(ELEC)=-21698.804 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=54.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-17392.918 grad(E)=2.526 E(BOND)=578.143 E(ANGL)=190.187 | | E(DIHE)=1456.573 E(IMPR)=61.357 E(VDW )=1969.023 E(ELEC)=-21703.598 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=54.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-17406.113 grad(E)=3.175 E(BOND)=581.958 E(ANGL)=189.893 | | E(DIHE)=1456.398 E(IMPR)=62.743 E(VDW )=1967.068 E(ELEC)=-21719.419 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=54.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17406.113 grad(E)=3.172 E(BOND)=581.953 E(ANGL)=189.891 | | E(DIHE)=1456.398 E(IMPR)=62.735 E(VDW )=1967.069 E(ELEC)=-21719.406 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=54.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.951 grad(E)=2.674 E(BOND)=587.650 E(ANGL)=190.717 | | E(DIHE)=1456.775 E(IMPR)=62.327 E(VDW )=1965.788 E(ELEC)=-21737.286 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=54.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.961 grad(E)=2.601 E(BOND)=587.416 E(ANGL)=190.645 | | E(DIHE)=1456.763 E(IMPR)=62.132 E(VDW )=1965.808 E(ELEC)=-21736.807 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=54.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17429.665 grad(E)=1.606 E(BOND)=590.961 E(ANGL)=190.011 | | E(DIHE)=1456.907 E(IMPR)=59.525 E(VDW )=1965.253 E(ELEC)=-21747.338 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=54.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-17430.317 grad(E)=1.946 E(BOND)=592.938 E(ANGL)=190.135 | | E(DIHE)=1456.971 E(IMPR)=60.090 E(VDW )=1965.186 E(ELEC)=-21750.642 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=54.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.129 grad(E)=1.449 E(BOND)=594.101 E(ANGL)=188.100 | | E(DIHE)=1456.985 E(IMPR)=58.213 E(VDW )=1964.887 E(ELEC)=-21754.403 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=54.231 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17437.164 grad(E)=1.553 E(BOND)=594.345 E(ANGL)=188.032 | | E(DIHE)=1456.991 E(IMPR)=58.291 E(VDW )=1964.877 E(ELEC)=-21754.689 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=54.226 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17442.356 grad(E)=1.583 E(BOND)=593.467 E(ANGL)=186.655 | | E(DIHE)=1456.784 E(IMPR)=57.859 E(VDW )=1964.480 E(ELEC)=-21756.458 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=54.128 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17442.556 grad(E)=1.924 E(BOND)=593.475 E(ANGL)=186.453 | | E(DIHE)=1456.738 E(IMPR)=58.415 E(VDW )=1964.410 E(ELEC)=-21756.875 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=54.106 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.153 grad(E)=1.569 E(BOND)=592.018 E(ANGL)=186.107 | | E(DIHE)=1456.573 E(IMPR)=57.763 E(VDW )=1964.010 E(ELEC)=-21760.234 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=53.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.501 grad(E)=1.943 E(BOND)=591.954 E(ANGL)=186.230 | | E(DIHE)=1456.535 E(IMPR)=58.478 E(VDW )=1963.945 E(ELEC)=-21761.195 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=53.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17457.321 grad(E)=1.554 E(BOND)=589.756 E(ANGL)=187.665 | | E(DIHE)=1456.034 E(IMPR)=57.778 E(VDW )=1963.951 E(ELEC)=-21766.752 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=53.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17457.447 grad(E)=1.755 E(BOND)=589.709 E(ANGL)=188.036 | | E(DIHE)=1455.965 E(IMPR)=58.191 E(VDW )=1963.992 E(ELEC)=-21767.549 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=53.546 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17460.237 grad(E)=2.829 E(BOND)=586.835 E(ANGL)=188.574 | | E(DIHE)=1455.665 E(IMPR)=61.279 E(VDW )=1964.323 E(ELEC)=-21770.953 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=53.299 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17461.581 grad(E)=1.685 E(BOND)=587.424 E(ANGL)=188.082 | | E(DIHE)=1455.758 E(IMPR)=58.638 E(VDW )=1964.150 E(ELEC)=-21769.723 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=53.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17465.376 grad(E)=1.342 E(BOND)=585.566 E(ANGL)=187.833 | | E(DIHE)=1455.631 E(IMPR)=58.596 E(VDW )=1964.242 E(ELEC)=-21771.280 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=53.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17465.376 grad(E)=1.338 E(BOND)=585.569 E(ANGL)=187.832 | | E(DIHE)=1455.632 E(IMPR)=58.589 E(VDW )=1964.241 E(ELEC)=-21771.275 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=53.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17469.064 grad(E)=1.063 E(BOND)=584.663 E(ANGL)=187.385 | | E(DIHE)=1455.597 E(IMPR)=57.935 E(VDW )=1964.311 E(ELEC)=-21772.964 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=53.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17470.595 grad(E)=1.695 E(BOND)=584.321 E(ANGL)=187.361 | | E(DIHE)=1455.596 E(IMPR)=58.584 E(VDW )=1964.486 E(ELEC)=-21774.937 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=53.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17476.045 grad(E)=1.624 E(BOND)=586.095 E(ANGL)=187.673 | | E(DIHE)=1455.277 E(IMPR)=58.199 E(VDW )=1965.069 E(ELEC)=-21782.343 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=53.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17476.055 grad(E)=1.696 E(BOND)=586.229 E(ANGL)=187.724 | | E(DIHE)=1455.263 E(IMPR)=58.317 E(VDW )=1965.105 E(ELEC)=-21782.680 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=53.258 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17479.968 grad(E)=2.128 E(BOND)=589.663 E(ANGL)=188.739 | | E(DIHE)=1454.872 E(IMPR)=59.802 E(VDW )=1966.245 E(ELEC)=-21793.334 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=53.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17480.310 grad(E)=1.615 E(BOND)=588.693 E(ANGL)=188.378 | | E(DIHE)=1454.948 E(IMPR)=58.680 E(VDW )=1965.956 E(ELEC)=-21790.992 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=53.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17485.040 grad(E)=1.219 E(BOND)=590.758 E(ANGL)=188.373 | | E(DIHE)=1454.723 E(IMPR)=57.985 E(VDW )=1966.917 E(ELEC)=-21797.895 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=53.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17485.297 grad(E)=1.503 E(BOND)=591.698 E(ANGL)=188.558 | | E(DIHE)=1454.664 E(IMPR)=58.320 E(VDW )=1967.242 E(ELEC)=-21799.904 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=53.427 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17487.644 grad(E)=2.289 E(BOND)=593.075 E(ANGL)=187.285 | | E(DIHE)=1454.434 E(IMPR)=59.670 E(VDW )=1968.983 E(ELEC)=-21805.332 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=53.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17488.261 grad(E)=1.499 E(BOND)=592.429 E(ANGL)=187.566 | | E(DIHE)=1454.501 E(IMPR)=58.278 E(VDW )=1968.405 E(ELEC)=-21803.641 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=53.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17492.180 grad(E)=0.883 E(BOND)=592.268 E(ANGL)=185.906 | | E(DIHE)=1454.505 E(IMPR)=57.563 E(VDW )=1969.814 E(ELEC)=-21806.525 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=53.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17492.656 grad(E)=1.091 E(BOND)=592.715 E(ANGL)=185.406 | | E(DIHE)=1454.515 E(IMPR)=57.732 E(VDW )=1970.559 E(ELEC)=-21807.924 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=53.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17495.726 grad(E)=0.831 E(BOND)=592.639 E(ANGL)=185.662 | | E(DIHE)=1454.456 E(IMPR)=57.420 E(VDW )=1971.980 E(ELEC)=-21812.268 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=53.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-17496.073 grad(E)=1.108 E(BOND)=593.004 E(ANGL)=186.052 | | E(DIHE)=1454.436 E(IMPR)=57.635 E(VDW )=1972.678 E(ELEC)=-21814.288 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=53.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0004 ----------------------- | Etotal =-17498.684 grad(E)=1.681 E(BOND)=592.427 E(ANGL)=186.839 | | E(DIHE)=1454.295 E(IMPR)=58.147 E(VDW )=1974.718 E(ELEC)=-21819.352 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=53.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17498.838 grad(E)=1.344 E(BOND)=592.411 E(ANGL)=186.593 | | E(DIHE)=1454.318 E(IMPR)=57.649 E(VDW )=1974.311 E(ELEC)=-21818.389 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=53.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17501.724 grad(E)=1.216 E(BOND)=590.654 E(ANGL)=186.132 | | E(DIHE)=1454.328 E(IMPR)=57.249 E(VDW )=1976.174 E(ELEC)=-21820.414 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=53.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17501.729 grad(E)=1.270 E(BOND)=590.603 E(ANGL)=186.130 | | E(DIHE)=1454.329 E(IMPR)=57.301 E(VDW )=1976.263 E(ELEC)=-21820.506 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=53.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17504.078 grad(E)=1.204 E(BOND)=588.200 E(ANGL)=184.997 | | E(DIHE)=1454.240 E(IMPR)=57.413 E(VDW )=1978.256 E(ELEC)=-21821.351 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=53.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17504.097 grad(E)=1.099 E(BOND)=588.354 E(ANGL)=185.061 | | E(DIHE)=1454.246 E(IMPR)=57.274 E(VDW )=1978.085 E(ELEC)=-21821.282 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=53.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17505.923 grad(E)=1.057 E(BOND)=586.951 E(ANGL)=184.786 | | E(DIHE)=1454.178 E(IMPR)=57.429 E(VDW )=1979.478 E(ELEC)=-21823.009 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=53.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.924 grad(E)=1.088 E(BOND)=586.919 E(ANGL)=184.785 | | E(DIHE)=1454.176 E(IMPR)=57.467 E(VDW )=1979.521 E(ELEC)=-21823.061 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=53.546 | | 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= 0.0002 ----------------------- | Etotal =-17507.836 grad(E)=0.859 E(BOND)=586.993 E(ANGL)=185.269 | | E(DIHE)=1454.108 E(IMPR)=57.162 E(VDW )=1981.018 E(ELEC)=-21826.742 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=53.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17507.845 grad(E)=0.919 E(BOND)=587.033 E(ANGL)=185.325 | | E(DIHE)=1454.104 E(IMPR)=57.212 E(VDW )=1981.132 E(ELEC)=-21827.013 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=53.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17509.774 grad(E)=0.708 E(BOND)=588.031 E(ANGL)=185.339 | | E(DIHE)=1454.131 E(IMPR)=57.053 E(VDW )=1982.418 E(ELEC)=-21831.129 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=53.707 | | 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= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-17510.159 grad(E)=1.014 E(BOND)=588.997 E(ANGL)=185.552 | | E(DIHE)=1454.157 E(IMPR)=57.343 E(VDW )=1983.333 E(ELEC)=-21833.957 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=53.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17512.512 grad(E)=1.067 E(BOND)=590.258 E(ANGL)=184.725 | | E(DIHE)=1454.221 E(IMPR)=57.576 E(VDW )=1985.425 E(ELEC)=-21839.297 | | E(HARM)=0.000 E(CDIH)=0.677 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17512.513 grad(E)=1.086 E(BOND)=590.290 E(ANGL)=184.717 | | E(DIHE)=1454.223 E(IMPR)=57.602 E(VDW )=1985.464 E(ELEC)=-21839.392 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=53.906 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17514.278 grad(E)=1.379 E(BOND)=591.068 E(ANGL)=183.870 | | E(DIHE)=1454.192 E(IMPR)=57.475 E(VDW )=1987.738 E(ELEC)=-21843.456 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=54.080 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-17514.396 grad(E)=1.081 E(BOND)=590.815 E(ANGL)=183.963 | | E(DIHE)=1454.195 E(IMPR)=57.227 E(VDW )=1987.269 E(ELEC)=-21842.644 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=54.044 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17515.983 grad(E)=1.102 E(BOND)=591.993 E(ANGL)=183.861 | | E(DIHE)=1453.934 E(IMPR)=56.941 E(VDW )=1989.259 E(ELEC)=-21846.904 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=54.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.021 grad(E)=0.945 E(BOND)=591.786 E(ANGL)=183.841 | | E(DIHE)=1453.968 E(IMPR)=56.824 E(VDW )=1988.988 E(ELEC)=-21846.341 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=54.161 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17517.662 grad(E)=0.737 E(BOND)=592.730 E(ANGL)=183.962 | | E(DIHE)=1453.822 E(IMPR)=56.762 E(VDW )=1990.357 E(ELEC)=-21850.225 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=54.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17517.859 grad(E)=0.994 E(BOND)=593.361 E(ANGL)=184.120 | | E(DIHE)=1453.756 E(IMPR)=57.032 E(VDW )=1991.041 E(ELEC)=-21852.114 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=54.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17519.330 grad(E)=1.205 E(BOND)=594.091 E(ANGL)=184.429 | | E(DIHE)=1453.692 E(IMPR)=57.518 E(VDW )=1993.363 E(ELEC)=-21857.416 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=54.318 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17519.391 grad(E)=0.990 E(BOND)=593.911 E(ANGL)=184.340 | | E(DIHE)=1453.702 E(IMPR)=57.238 E(VDW )=1992.968 E(ELEC)=-21856.534 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=54.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17521.244 grad(E)=0.689 E(BOND)=592.924 E(ANGL)=184.119 | | E(DIHE)=1453.803 E(IMPR)=57.157 E(VDW )=1995.064 E(ELEC)=-21859.352 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=54.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17521.340 grad(E)=0.839 E(BOND)=592.774 E(ANGL)=184.138 | | E(DIHE)=1453.835 E(IMPR)=57.328 E(VDW )=1995.675 E(ELEC)=-21860.150 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=54.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17523.034 grad(E)=0.770 E(BOND)=590.962 E(ANGL)=183.436 | | E(DIHE)=1453.876 E(IMPR)=57.194 E(VDW )=1997.817 E(ELEC)=-21861.320 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=54.318 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17523.113 grad(E)=0.949 E(BOND)=590.589 E(ANGL)=183.324 | | E(DIHE)=1453.891 E(IMPR)=57.325 E(VDW )=1998.402 E(ELEC)=-21861.631 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=54.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17523.774 grad(E)=1.554 E(BOND)=589.675 E(ANGL)=183.195 | | E(DIHE)=1453.900 E(IMPR)=57.994 E(VDW )=2001.366 E(ELEC)=-21864.783 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=54.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17524.203 grad(E)=0.882 E(BOND)=589.917 E(ANGL)=183.175 | | E(DIHE)=1453.894 E(IMPR)=57.255 E(VDW )=2000.209 E(ELEC)=-21863.571 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=54.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17525.469 grad(E)=0.611 E(BOND)=589.929 E(ANGL)=183.307 | | E(DIHE)=1454.036 E(IMPR)=57.088 E(VDW )=2001.806 E(ELEC)=-21866.506 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=54.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17525.640 grad(E)=0.810 E(BOND)=590.071 E(ANGL)=183.468 | | E(DIHE)=1454.116 E(IMPR)=57.245 E(VDW )=2002.661 E(ELEC)=-21868.051 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=54.138 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17526.867 grad(E)=0.840 E(BOND)=590.447 E(ANGL)=183.850 | | E(DIHE)=1454.233 E(IMPR)=57.075 E(VDW )=2004.793 E(ELEC)=-21872.121 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=54.084 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17526.867 grad(E)=0.851 E(BOND)=590.456 E(ANGL)=183.857 | | E(DIHE)=1454.235 E(IMPR)=57.082 E(VDW )=2004.822 E(ELEC)=-21872.174 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=54.084 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17528.134 grad(E)=0.803 E(BOND)=590.542 E(ANGL)=183.620 | | E(DIHE)=1454.089 E(IMPR)=57.260 E(VDW )=2007.017 E(ELEC)=-21875.497 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=54.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17528.136 grad(E)=0.829 E(BOND)=590.555 E(ANGL)=183.618 | | E(DIHE)=1454.085 E(IMPR)=57.289 E(VDW )=2007.093 E(ELEC)=-21875.610 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=54.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17529.557 grad(E)=0.628 E(BOND)=590.566 E(ANGL)=182.963 | | E(DIHE)=1453.923 E(IMPR)=57.440 E(VDW )=2009.295 E(ELEC)=-21878.494 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=54.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17529.604 grad(E)=0.743 E(BOND)=590.642 E(ANGL)=182.867 | | E(DIHE)=1453.890 E(IMPR)=57.600 E(VDW )=2009.783 E(ELEC)=-21879.121 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=54.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17531.056 grad(E)=0.652 E(BOND)=591.444 E(ANGL)=182.965 | | E(DIHE)=1453.790 E(IMPR)=57.523 E(VDW )=2011.932 E(ELEC)=-21883.386 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=53.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17531.140 grad(E)=0.820 E(BOND)=591.805 E(ANGL)=183.073 | | E(DIHE)=1453.763 E(IMPR)=57.642 E(VDW )=2012.598 E(ELEC)=-21884.681 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=53.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17531.549 grad(E)=1.591 E(BOND)=593.527 E(ANGL)=183.767 | | E(DIHE)=1453.603 E(IMPR)=58.782 E(VDW )=2015.403 E(ELEC)=-21891.220 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=53.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17532.026 grad(E)=0.850 E(BOND)=592.707 E(ANGL)=183.409 | | E(DIHE)=1453.667 E(IMPR)=57.829 E(VDW )=2014.204 E(ELEC)=-21888.457 | | E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=53.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17533.177 grad(E)=0.565 E(BOND)=593.342 E(ANGL)=183.746 | | E(DIHE)=1453.613 E(IMPR)=57.593 E(VDW )=2015.798 E(ELEC)=-21891.823 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=53.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17533.290 grad(E)=0.720 E(BOND)=593.733 E(ANGL)=183.961 | | E(DIHE)=1453.592 E(IMPR)=57.661 E(VDW )=2016.488 E(ELEC)=-21893.254 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=53.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.315 grad(E)=0.699 E(BOND)=593.488 E(ANGL)=183.891 | | E(DIHE)=1453.573 E(IMPR)=57.320 E(VDW )=2018.030 E(ELEC)=-21895.072 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=53.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17534.334 grad(E)=0.799 E(BOND)=593.480 E(ANGL)=183.900 | | E(DIHE)=1453.572 E(IMPR)=57.349 E(VDW )=2018.275 E(ELEC)=-21895.354 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=53.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.418 grad(E)=0.748 E(BOND)=592.703 E(ANGL)=183.728 | | E(DIHE)=1453.506 E(IMPR)=57.159 E(VDW )=2020.029 E(ELEC)=-21896.949 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=53.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.419 grad(E)=0.777 E(BOND)=592.681 E(ANGL)=183.728 | | E(DIHE)=1453.504 E(IMPR)=57.175 E(VDW )=2020.101 E(ELEC)=-21897.013 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=53.648 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17536.571 grad(E)=0.665 E(BOND)=592.236 E(ANGL)=183.628 | | E(DIHE)=1453.440 E(IMPR)=57.232 E(VDW )=2021.850 E(ELEC)=-21899.375 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=53.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17536.589 grad(E)=0.750 E(BOND)=592.207 E(ANGL)=183.637 | | E(DIHE)=1453.433 E(IMPR)=57.319 E(VDW )=2022.101 E(ELEC)=-21899.706 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=53.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17537.756 grad(E)=0.761 E(BOND)=592.481 E(ANGL)=183.999 | | E(DIHE)=1453.271 E(IMPR)=57.422 E(VDW )=2023.967 E(ELEC)=-21903.383 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=53.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17537.762 grad(E)=0.819 E(BOND)=592.526 E(ANGL)=184.043 | | E(DIHE)=1453.259 E(IMPR)=57.473 E(VDW )=2024.117 E(ELEC)=-21903.673 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=53.690 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-17538.375 grad(E)=1.133 E(BOND)=592.715 E(ANGL)=184.209 | | E(DIHE)=1453.188 E(IMPR)=57.772 E(VDW )=2026.122 E(ELEC)=-21906.970 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=53.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17538.556 grad(E)=0.719 E(BOND)=592.590 E(ANGL)=184.117 | | E(DIHE)=1453.209 E(IMPR)=57.412 E(VDW )=2025.467 E(ELEC)=-21905.907 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=53.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.432 grad(E)=0.472 E(BOND)=592.296 E(ANGL)=183.880 | | E(DIHE)=1453.122 E(IMPR)=57.113 E(VDW )=2026.624 E(ELEC)=-21907.109 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=53.885 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17539.645 grad(E)=0.622 E(BOND)=592.226 E(ANGL)=183.794 | | E(DIHE)=1453.057 E(IMPR)=57.063 E(VDW )=2027.556 E(ELEC)=-21908.058 | | E(HARM)=0.000 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=53.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17540.661 grad(E)=0.611 E(BOND)=591.934 E(ANGL)=183.399 | | E(DIHE)=1452.984 E(IMPR)=56.986 E(VDW )=2029.314 E(ELEC)=-21910.190 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=54.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17540.722 grad(E)=0.778 E(BOND)=591.922 E(ANGL)=183.325 | | E(DIHE)=1452.963 E(IMPR)=57.079 E(VDW )=2029.872 E(ELEC)=-21910.856 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=54.212 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17541.531 grad(E)=0.903 E(BOND)=592.836 E(ANGL)=183.380 | | E(DIHE)=1452.877 E(IMPR)=56.980 E(VDW )=2032.258 E(ELEC)=-21915.047 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=54.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17541.584 grad(E)=0.706 E(BOND)=592.614 E(ANGL)=183.344 | | E(DIHE)=1452.893 E(IMPR)=56.858 E(VDW )=2031.778 E(ELEC)=-21914.214 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=54.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.555 grad(E)=0.517 E(BOND)=593.755 E(ANGL)=183.405 | | E(DIHE)=1452.806 E(IMPR)=56.675 E(VDW )=2033.360 E(ELEC)=-21917.749 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=54.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17542.706 grad(E)=0.706 E(BOND)=594.548 E(ANGL)=183.525 | | E(DIHE)=1452.758 E(IMPR)=56.739 E(VDW )=2034.287 E(ELEC)=-21919.792 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=54.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17543.402 grad(E)=1.156 E(BOND)=595.653 E(ANGL)=182.776 | | E(DIHE)=1452.662 E(IMPR)=57.611 E(VDW )=2036.782 E(ELEC)=-21924.167 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=54.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-17543.518 grad(E)=0.816 E(BOND)=595.299 E(ANGL)=182.948 | | E(DIHE)=1452.687 E(IMPR)=57.161 E(VDW )=2036.092 E(ELEC)=-21922.969 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=54.556 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17544.476 grad(E)=0.577 E(BOND)=595.375 E(ANGL)=182.364 | | E(DIHE)=1452.691 E(IMPR)=57.210 E(VDW )=2037.886 E(ELEC)=-21925.300 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=54.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17544.508 grad(E)=0.680 E(BOND)=595.434 E(ANGL)=182.266 | | E(DIHE)=1452.693 E(IMPR)=57.317 E(VDW )=2038.283 E(ELEC)=-21925.808 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=54.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17545.368 grad(E)=0.516 E(BOND)=595.189 E(ANGL)=182.274 | | E(DIHE)=1452.698 E(IMPR)=56.966 E(VDW )=2039.688 E(ELEC)=-21927.495 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=54.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17545.426 grad(E)=0.650 E(BOND)=595.164 E(ANGL)=182.310 | | E(DIHE)=1452.702 E(IMPR)=56.978 E(VDW )=2040.166 E(ELEC)=-21928.060 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=54.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17546.401 grad(E)=0.575 E(BOND)=595.401 E(ANGL)=182.612 | | E(DIHE)=1452.727 E(IMPR)=56.953 E(VDW )=2041.801 E(ELEC)=-21931.125 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=54.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17546.428 grad(E)=0.676 E(BOND)=595.497 E(ANGL)=182.703 | | E(DIHE)=1452.732 E(IMPR)=57.023 E(VDW )=2042.129 E(ELEC)=-21931.728 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=54.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17547.219 grad(E)=0.878 E(BOND)=595.438 E(ANGL)=183.046 | | E(DIHE)=1452.775 E(IMPR)=57.577 E(VDW )=2044.088 E(ELEC)=-21935.201 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=54.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17547.256 grad(E)=0.716 E(BOND)=595.413 E(ANGL)=182.964 | | E(DIHE)=1452.766 E(IMPR)=57.372 E(VDW )=2043.745 E(ELEC)=-21934.601 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=54.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17548.147 grad(E)=0.600 E(BOND)=594.668 E(ANGL)=183.207 | | E(DIHE)=1452.660 E(IMPR)=57.494 E(VDW )=2045.364 E(ELEC)=-21936.490 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=54.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17548.152 grad(E)=0.647 E(BOND)=594.624 E(ANGL)=183.238 | | E(DIHE)=1452.651 E(IMPR)=57.539 E(VDW )=2045.499 E(ELEC)=-21936.644 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=54.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17548.916 grad(E)=0.641 E(BOND)=593.700 E(ANGL)=183.122 | | E(DIHE)=1452.574 E(IMPR)=57.664 E(VDW )=2046.892 E(ELEC)=-21937.703 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=54.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17548.917 grad(E)=0.671 E(BOND)=593.664 E(ANGL)=183.121 | | E(DIHE)=1452.571 E(IMPR)=57.691 E(VDW )=2046.959 E(ELEC)=-21937.753 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=54.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17549.557 grad(E)=0.793 E(BOND)=593.442 E(ANGL)=183.012 | | E(DIHE)=1452.484 E(IMPR)=57.782 E(VDW )=2048.568 E(ELEC)=-21939.550 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=53.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17549.575 grad(E)=0.675 E(BOND)=593.450 E(ANGL)=183.013 | | E(DIHE)=1452.496 E(IMPR)=57.703 E(VDW )=2048.338 E(ELEC)=-21939.297 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=54.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17550.304 grad(E)=0.523 E(BOND)=593.932 E(ANGL)=183.010 | | E(DIHE)=1452.452 E(IMPR)=57.624 E(VDW )=2049.750 E(ELEC)=-21941.695 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=53.910 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17550.312 grad(E)=0.581 E(BOND)=594.010 E(ANGL)=183.021 | | E(DIHE)=1452.447 E(IMPR)=57.661 E(VDW )=2049.924 E(ELEC)=-21941.987 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=53.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17551.082 grad(E)=0.426 E(BOND)=594.742 E(ANGL)=183.365 | | E(DIHE)=1452.394 E(IMPR)=57.474 E(VDW )=2051.066 E(ELEC)=-21944.690 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=53.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-17551.244 grad(E)=0.598 E(BOND)=595.401 E(ANGL)=183.695 | | E(DIHE)=1452.358 E(IMPR)=57.484 E(VDW )=2051.891 E(ELEC)=-21946.612 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=53.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-17551.824 grad(E)=1.026 E(BOND)=596.365 E(ANGL)=183.531 | | E(DIHE)=1452.303 E(IMPR)=57.720 E(VDW )=2053.815 E(ELEC)=-21949.974 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=53.648 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17551.920 grad(E)=0.728 E(BOND)=596.050 E(ANGL)=183.545 | | E(DIHE)=1452.317 E(IMPR)=57.493 E(VDW )=2053.283 E(ELEC)=-21949.057 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=53.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17552.676 grad(E)=0.536 E(BOND)=596.481 E(ANGL)=183.116 | | E(DIHE)=1452.276 E(IMPR)=57.424 E(VDW )=2054.687 E(ELEC)=-21951.015 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=53.589 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17552.686 grad(E)=0.600 E(BOND)=596.563 E(ANGL)=183.073 | | E(DIHE)=1452.271 E(IMPR)=57.464 E(VDW )=2054.877 E(ELEC)=-21951.276 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=53.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17553.352 grad(E)=0.526 E(BOND)=596.758 E(ANGL)=182.947 | | E(DIHE)=1452.242 E(IMPR)=57.442 E(VDW )=2056.048 E(ELEC)=-21953.117 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=53.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17553.413 grad(E)=0.696 E(BOND)=596.884 E(ANGL)=182.928 | | E(DIHE)=1452.232 E(IMPR)=57.554 E(VDW )=2056.527 E(ELEC)=-21953.861 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=53.546 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.047 grad(E)=0.638 E(BOND)=597.200 E(ANGL)=183.312 | | E(DIHE)=1452.251 E(IMPR)=57.329 E(VDW )=2058.220 E(ELEC)=-21956.750 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=53.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.057 grad(E)=0.560 E(BOND)=597.147 E(ANGL)=183.257 | | E(DIHE)=1452.248 E(IMPR)=57.304 E(VDW )=2058.027 E(ELEC)=-21956.424 | | E(HARM)=0.000 E(CDIH)=0.794 E(NCS )=0.000 E(NOE )=53.589 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.663 grad(E)=0.394 E(BOND)=597.133 E(ANGL)=183.560 | | E(DIHE)=1452.196 E(IMPR)=57.165 E(VDW )=2058.981 E(ELEC)=-21958.163 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=53.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.832 grad(E)=0.546 E(BOND)=597.242 E(ANGL)=183.894 | | E(DIHE)=1452.153 E(IMPR)=57.198 E(VDW )=2059.829 E(ELEC)=-21959.688 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=53.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-17555.604 grad(E)=0.554 E(BOND)=596.479 E(ANGL)=183.461 | | E(DIHE)=1452.096 E(IMPR)=57.307 E(VDW )=2061.398 E(ELEC)=-21961.036 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=53.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17555.605 grad(E)=0.577 E(BOND)=596.457 E(ANGL)=183.449 | | E(DIHE)=1452.094 E(IMPR)=57.325 E(VDW )=2061.464 E(ELEC)=-21961.092 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=53.895 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17556.109 grad(E)=0.874 E(BOND)=595.349 E(ANGL)=183.100 | | E(DIHE)=1452.046 E(IMPR)=57.201 E(VDW )=2063.034 E(ELEC)=-21961.736 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=54.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17556.178 grad(E)=0.632 E(BOND)=595.597 E(ANGL)=183.164 | | E(DIHE)=1452.058 E(IMPR)=57.106 E(VDW )=2062.625 E(ELEC)=-21961.571 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=54.029 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.745 grad(E)=0.591 E(BOND)=595.005 E(ANGL)=182.967 | | E(DIHE)=1452.059 E(IMPR)=57.064 E(VDW )=2063.729 E(ELEC)=-21962.556 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=54.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17556.745 grad(E)=0.584 E(BOND)=595.010 E(ANGL)=182.969 | | E(DIHE)=1452.059 E(IMPR)=57.061 E(VDW )=2063.717 E(ELEC)=-21962.546 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=54.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17557.362 grad(E)=0.449 E(BOND)=595.053 E(ANGL)=182.931 | | E(DIHE)=1452.054 E(IMPR)=57.177 E(VDW )=2064.661 E(ELEC)=-21964.285 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=54.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17557.411 grad(E)=0.576 E(BOND)=595.116 E(ANGL)=182.948 | | E(DIHE)=1452.053 E(IMPR)=57.316 E(VDW )=2065.018 E(ELEC)=-21964.934 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=54.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17557.894 grad(E)=0.743 E(BOND)=595.683 E(ANGL)=182.934 | | E(DIHE)=1452.008 E(IMPR)=57.624 E(VDW )=2066.254 E(ELEC)=-21967.472 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=54.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17557.927 grad(E)=0.582 E(BOND)=595.542 E(ANGL)=182.920 | | E(DIHE)=1452.017 E(IMPR)=57.479 E(VDW )=2066.002 E(ELEC)=-21966.960 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=54.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17558.531 grad(E)=0.417 E(BOND)=595.954 E(ANGL)=182.956 | | E(DIHE)=1451.985 E(IMPR)=57.296 E(VDW )=2066.919 E(ELEC)=-21968.678 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=54.238 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17558.549 grad(E)=0.487 E(BOND)=596.068 E(ANGL)=182.982 | | E(DIHE)=1451.979 E(IMPR)=57.309 E(VDW )=2067.109 E(ELEC)=-21969.027 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=54.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17559.136 grad(E)=0.394 E(BOND)=596.098 E(ANGL)=182.798 | | E(DIHE)=1451.947 E(IMPR)=57.301 E(VDW )=2067.804 E(ELEC)=-21970.073 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=54.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-17559.222 grad(E)=0.547 E(BOND)=596.198 E(ANGL)=182.749 | | E(DIHE)=1451.931 E(IMPR)=57.386 E(VDW )=2068.196 E(ELEC)=-21970.650 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=54.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17559.567 grad(E)=0.899 E(BOND)=596.757 E(ANGL)=182.897 | | E(DIHE)=1451.967 E(IMPR)=57.667 E(VDW )=2069.381 E(ELEC)=-21973.137 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=54.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17559.674 grad(E)=0.578 E(BOND)=596.536 E(ANGL)=182.823 | | E(DIHE)=1451.954 E(IMPR)=57.425 E(VDW )=2068.988 E(ELEC)=-21972.323 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=54.127 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.176 grad(E)=0.474 E(BOND)=597.133 E(ANGL)=183.145 | | E(DIHE)=1451.984 E(IMPR)=57.372 E(VDW )=2069.842 E(ELEC)=-21974.530 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=54.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17560.182 grad(E)=0.526 E(BOND)=597.219 E(ANGL)=183.192 | | E(DIHE)=1451.988 E(IMPR)=57.395 E(VDW )=2069.946 E(ELEC)=-21974.797 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=54.102 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.689 grad(E)=0.428 E(BOND)=597.540 E(ANGL)=183.461 | | E(DIHE)=1451.964 E(IMPR)=57.165 E(VDW )=2070.704 E(ELEC)=-21976.363 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=54.074 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17560.709 grad(E)=0.515 E(BOND)=597.641 E(ANGL)=183.541 | | E(DIHE)=1451.960 E(IMPR)=57.168 E(VDW )=2070.887 E(ELEC)=-21976.737 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=54.067 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17561.209 grad(E)=0.546 E(BOND)=597.412 E(ANGL)=183.249 | | E(DIHE)=1451.880 E(IMPR)=57.215 E(VDW )=2071.777 E(ELEC)=-21977.539 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=54.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17561.209 grad(E)=0.547 E(BOND)=597.412 E(ANGL)=183.249 | | E(DIHE)=1451.880 E(IMPR)=57.216 E(VDW )=2071.779 E(ELEC)=-21977.541 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=54.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17561.699 grad(E)=0.479 E(BOND)=596.915 E(ANGL)=182.809 | | E(DIHE)=1451.920 E(IMPR)=57.182 E(VDW )=2072.634 E(ELEC)=-21977.928 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=53.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17561.699 grad(E)=0.469 E(BOND)=596.923 E(ANGL)=182.817 | | E(DIHE)=1451.919 E(IMPR)=57.176 E(VDW )=2072.615 E(ELEC)=-21977.920 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=53.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17562.169 grad(E)=0.384 E(BOND)=596.693 E(ANGL)=182.822 | | E(DIHE)=1451.938 E(IMPR)=57.113 E(VDW )=2073.211 E(ELEC)=-21978.704 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=53.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17562.221 grad(E)=0.515 E(BOND)=596.641 E(ANGL)=182.855 | | E(DIHE)=1451.948 E(IMPR)=57.154 E(VDW )=2073.491 E(ELEC)=-21979.064 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=53.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17562.505 grad(E)=0.806 E(BOND)=596.685 E(ANGL)=183.198 | | E(DIHE)=1451.903 E(IMPR)=57.307 E(VDW )=2074.441 E(ELEC)=-21980.771 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=53.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17562.579 grad(E)=0.531 E(BOND)=596.645 E(ANGL)=183.073 | | E(DIHE)=1451.916 E(IMPR)=57.145 E(VDW )=2074.140 E(ELEC)=-21980.237 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=53.941 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.040 grad(E)=0.385 E(BOND)=596.560 E(ANGL)=183.113 | | E(DIHE)=1451.891 E(IMPR)=57.212 E(VDW )=2074.776 E(ELEC)=-21981.302 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=53.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17563.082 grad(E)=0.495 E(BOND)=596.564 E(ANGL)=183.154 | | E(DIHE)=1451.882 E(IMPR)=57.312 E(VDW )=2075.037 E(ELEC)=-21981.731 | | E(HARM)=0.000 E(CDIH)=0.796 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 | ------------------------------------------------------------------------------- NBONDS: found 568311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17563.555 grad(E)=0.406 E(BOND)=596.253 E(ANGL)=182.894 | | E(DIHE)=1451.842 E(IMPR)=57.458 E(VDW )=2075.729 E(ELEC)=-21982.391 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=53.875 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17563.558 grad(E)=0.443 E(BOND)=596.233 E(ANGL)=182.875 | | E(DIHE)=1451.839 E(IMPR)=57.494 E(VDW )=2075.797 E(ELEC)=-21982.454 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=53.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17564.047 grad(E)=0.351 E(BOND)=595.988 E(ANGL)=182.560 | | E(DIHE)=1451.876 E(IMPR)=57.480 E(VDW )=2076.400 E(ELEC)=-21983.001 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=53.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17564.089 grad(E)=0.455 E(BOND)=595.945 E(ANGL)=182.469 | | E(DIHE)=1451.893 E(IMPR)=57.526 E(VDW )=2076.643 E(ELEC)=-21983.215 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=53.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-17564.350 grad(E)=0.804 E(BOND)=596.686 E(ANGL)=182.573 | | E(DIHE)=1451.982 E(IMPR)=57.689 E(VDW )=2077.463 E(ELEC)=-21985.401 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=53.871 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17564.441 grad(E)=0.511 E(BOND)=596.401 E(ANGL)=182.516 | | E(DIHE)=1451.951 E(IMPR)=57.518 E(VDW )=2077.182 E(ELEC)=-21984.664 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=53.873 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17564.841 grad(E)=0.371 E(BOND)=597.201 E(ANGL)=182.708 | | E(DIHE)=1452.004 E(IMPR)=57.499 E(VDW )=2077.659 E(ELEC)=-21986.569 | | E(HARM)=0.000 E(CDIH)=0.794 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17564.849 grad(E)=0.422 E(BOND)=597.345 E(ANGL)=182.749 | | E(DIHE)=1452.013 E(IMPR)=57.524 E(VDW )=2077.738 E(ELEC)=-21986.875 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=53.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.179 grad(E)=0.424 E(BOND)=597.768 E(ANGL)=182.603 | | E(DIHE)=1452.034 E(IMPR)=57.631 E(VDW )=2078.030 E(ELEC)=-21987.895 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=53.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17565.191 grad(E)=0.513 E(BOND)=597.882 E(ANGL)=182.577 | | E(DIHE)=1452.039 E(IMPR)=57.696 E(VDW )=2078.101 E(ELEC)=-21988.135 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=53.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.542 grad(E)=0.394 E(BOND)=598.091 E(ANGL)=182.317 | | E(DIHE)=1452.059 E(IMPR)=57.621 E(VDW )=2078.419 E(ELEC)=-21988.712 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=53.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17565.542 grad(E)=0.404 E(BOND)=598.098 E(ANGL)=182.311 | | E(DIHE)=1452.060 E(IMPR)=57.624 E(VDW )=2078.428 E(ELEC)=-21988.728 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=53.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.876 grad(E)=0.289 E(BOND)=597.854 E(ANGL)=182.168 | | E(DIHE)=1452.091 E(IMPR)=57.532 E(VDW )=2078.542 E(ELEC)=-21988.767 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=53.927 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-17566.014 grad(E)=0.409 E(BOND)=597.652 E(ANGL)=182.057 | | E(DIHE)=1452.129 E(IMPR)=57.517 E(VDW )=2078.684 E(ELEC)=-21988.811 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=53.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-17566.331 grad(E)=0.643 E(BOND)=597.683 E(ANGL)=182.341 | | E(DIHE)=1452.129 E(IMPR)=57.649 E(VDW )=2078.831 E(ELEC)=-21989.854 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=54.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17566.369 grad(E)=0.474 E(BOND)=597.648 E(ANGL)=182.254 | | E(DIHE)=1452.128 E(IMPR)=57.550 E(VDW )=2078.792 E(ELEC)=-21989.598 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=54.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17566.703 grad(E)=0.457 E(BOND)=597.667 E(ANGL)=182.547 | | E(DIHE)=1452.120 E(IMPR)=57.506 E(VDW )=2078.866 E(ELEC)=-21990.369 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=54.140 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17566.704 grad(E)=0.430 E(BOND)=597.661 E(ANGL)=182.527 | | E(DIHE)=1452.120 E(IMPR)=57.497 E(VDW )=2078.862 E(ELEC)=-21990.325 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=54.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.022 grad(E)=0.371 E(BOND)=597.314 E(ANGL)=182.646 | | E(DIHE)=1452.104 E(IMPR)=57.362 E(VDW )=2078.907 E(ELEC)=-21990.382 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=54.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.030 grad(E)=0.433 E(BOND)=597.260 E(ANGL)=182.677 | | E(DIHE)=1452.102 E(IMPR)=57.365 E(VDW )=2078.917 E(ELEC)=-21990.392 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=54.228 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17567.343 grad(E)=0.485 E(BOND)=596.481 E(ANGL)=182.432 | | E(DIHE)=1452.136 E(IMPR)=57.403 E(VDW )=2078.920 E(ELEC)=-21989.835 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=54.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.344 grad(E)=0.466 E(BOND)=596.508 E(ANGL)=182.440 | | E(DIHE)=1452.135 E(IMPR)=57.394 E(VDW )=2078.919 E(ELEC)=-21989.856 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=54.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.686 grad(E)=0.375 E(BOND)=596.018 E(ANGL)=182.270 | | E(DIHE)=1452.123 E(IMPR)=57.369 E(VDW )=2078.897 E(ELEC)=-21989.543 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.688 grad(E)=0.410 E(BOND)=595.977 E(ANGL)=182.258 | | E(DIHE)=1452.122 E(IMPR)=57.384 E(VDW )=2078.895 E(ELEC)=-21989.511 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=54.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.054 grad(E)=0.296 E(BOND)=596.252 E(ANGL)=182.387 | | E(DIHE)=1452.070 E(IMPR)=57.303 E(VDW )=2078.789 E(ELEC)=-21990.075 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=54.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17568.109 grad(E)=0.400 E(BOND)=596.458 E(ANGL)=182.489 | | E(DIHE)=1452.043 E(IMPR)=57.324 E(VDW )=2078.734 E(ELEC)=-21990.395 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=54.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-17568.472 grad(E)=0.499 E(BOND)=597.331 E(ANGL)=182.701 | | E(DIHE)=1452.021 E(IMPR)=57.241 E(VDW )=2078.491 E(ELEC)=-21991.500 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=54.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17568.475 grad(E)=0.455 E(BOND)=597.246 E(ANGL)=182.677 | | E(DIHE)=1452.023 E(IMPR)=57.231 E(VDW )=2078.511 E(ELEC)=-21991.406 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=54.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17568.691 grad(E)=0.636 E(BOND)=597.734 E(ANGL)=182.582 | | E(DIHE)=1452.040 E(IMPR)=57.257 E(VDW )=2078.290 E(ELEC)=-21991.831 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=54.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17568.735 grad(E)=0.432 E(BOND)=597.573 E(ANGL)=182.599 | | E(DIHE)=1452.034 E(IMPR)=57.177 E(VDW )=2078.352 E(ELEC)=-21991.708 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=54.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17569.053 grad(E)=0.308 E(BOND)=597.546 E(ANGL)=182.376 | | E(DIHE)=1452.069 E(IMPR)=57.075 E(VDW )=2078.175 E(ELEC)=-21991.524 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=54.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17569.096 grad(E)=0.412 E(BOND)=597.568 E(ANGL)=182.280 | | E(DIHE)=1452.089 E(IMPR)=57.081 E(VDW )=2078.085 E(ELEC)=-21991.424 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=54.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.037, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.037, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.037, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.037, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.098 NOEPRI: RMS diff. = 0.037, #(violat.> 0.4)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.037, #(viol.> 0.4)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.043 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.313 E(NOE)= 4.911 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.098 NOEPRI: RMS diff. = 0.037, #(violat.> 0.3)= 2 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.037, #(viol.> 0.3)= 2 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.911 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.261 E(NOE)= 3.397 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.043 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.313 E(NOE)= 4.911 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.621 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.271 E(NOE)= 3.670 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.565 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.225 E(NOE)= 2.523 ========== spectrum 1 restraint 290 ========== set-i-atoms 29 THR HN set-j-atoms 29 THR HB R= 3.329 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.249 E(NOE)= 3.101 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.098 NOEPRI: RMS diff. = 0.037, #(violat.> 0.2)= 6 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.037, #(viol.> 0.2)= 6 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.911 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.261 E(NOE)= 3.397 ========== spectrum 1 restraint 15 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HB1 R= 3.759 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.149 E(NOE)= 1.110 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.509 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.179 E(NOE)= 1.605 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.352 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.182 E(NOE)= 1.651 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.985 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.155 E(NOE)= 1.202 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.176 E(NOE)= 1.546 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.245 ========== spectrum 1 restraint 76 ========== set-i-atoms 2 PRO HB2 set-j-atoms 3 ASN HN R= 3.755 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 78 ========== set-i-atoms 66 TYR HN set-j-atoms 66 TYR HB2 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.548 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.240 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 99 ========== set-i-atoms 19 LEU HB2 set-j-atoms 19 LEU HG R= 2.935 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 4.043 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.313 E(NOE)= 4.911 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.621 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.271 E(NOE)= 3.670 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.565 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.225 E(NOE)= 2.523 ========== spectrum 1 restraint 195 ========== set-i-atoms 16 HIS HB2 set-j-atoms 31 LEU HG R= 4.493 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.848 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.178 E(NOE)= 1.584 ========== spectrum 1 restraint 289 ========== set-i-atoms 55 GLU HN set-j-atoms 56 GLU HN R= 3.415 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.145 E(NOE)= 1.047 ========== spectrum 1 restraint 290 ========== set-i-atoms 29 THR HN set-j-atoms 29 THR HB R= 3.329 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.249 E(NOE)= 3.101 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.526 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.492 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.162 E(NOE)= 1.306 ========== spectrum 1 restraint 500 ========== set-i-atoms 4 ALA HA set-j-atoms 6 PHE HZ R= 3.909 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.119 E(NOE)= 0.714 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.839 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.169 E(NOE)= 1.427 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.583 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.702 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.402 E(NOE)= 8.098 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.752 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.792 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.122 E(NOE)= 0.742 NOEPRI: RMS diff. = 0.037, #(violat.> 0.1)= 26 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.037, #(viol.> 0.1)= 26 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.370425E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.541 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.541052 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.738 1.808 -0.070 1.240 250.000 ( 24 N | 24 CA ) 1.397 1.458 -0.061 0.922 250.000 ( 40 CG | 40 CD2 ) 1.303 1.354 -0.051 0.660 250.000 ( 40 CA | 40 C ) 1.473 1.525 -0.052 0.673 250.000 ( 40 C | 41 N ) 1.268 1.329 -0.061 0.932 250.000 ( 68 ZN1 | 34 NE2 ) 1.931 2.000 -0.069 1.187 250.000 ( 68 ZN1 | 40 NE2 ) 1.943 2.000 -0.057 0.824 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201957E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CA | 3 CB | 3 HB1 ) 104.052 109.283 -5.231 0.417 50.000 ( 7 N | 7 CA | 7 C ) 105.697 111.140 -5.442 2.256 250.000 ( 19 CB | 19 CG | 19 HG ) 103.929 109.249 -5.320 0.431 50.000 ( 21 CA | 21 CB | 21 HB2 ) 119.236 109.283 9.953 1.509 50.000 ( 21 HB2 | 21 CB | 21 SG ) 98.641 107.919 -9.277 1.311 50.000 ( 24 HN | 24 N | 24 CA ) 114.173 119.237 -5.063 0.390 50.000 ( 29 HN | 29 N | 29 CA ) 111.799 119.237 -7.437 0.842 50.000 ( 28 C | 29 N | 29 HN ) 126.142 119.249 6.893 0.724 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.545 109.283 -5.738 0.502 50.000 ( 32 HN | 32 N | 32 CA ) 124.745 119.237 5.508 0.462 50.000 ( 31 C | 32 N | 32 HN ) 113.498 119.249 -5.750 0.504 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 134.509 125.838 8.671 1.145 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 116.111 125.838 -9.727 1.441 50.000 ( 35 CA | 35 CB | 35 HB1 ) 102.177 109.283 -7.106 0.769 50.000 ( 38 CA | 38 CB | 38 HB1 ) 101.484 109.283 -7.799 0.926 50.000 ( 40 CA | 40 CB | 40 HB2 ) 114.572 109.283 5.289 0.426 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.002 108.120 -9.117 1.266 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 119.061 126.403 -7.342 0.821 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 134.459 126.436 8.023 0.980 50.000 ( 41 N | 41 CA | 41 HA ) 102.926 108.051 -5.124 0.400 50.000 ( 41 CB | 41 CA | 41 C ) 115.877 110.109 5.768 2.533 250.000 ( 41 HG1 | 41 CG | 41 HG2 ) 101.497 109.407 -7.911 0.953 50.000 ( 47 CA | 47 CB | 47 HB1 ) 103.717 109.283 -5.566 0.472 50.000 ( 55 C | 56 N | 56 HN ) 113.307 119.249 -5.941 0.538 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 116.566 111.000 5.566 2.359 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 101.671 111.000 -9.329 6.627 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 105.456 111.800 -6.344 3.065 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 27 RMS deviation= 1.202 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.20152 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 27.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 171.868 180.000 8.132 2.014 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 174.321 180.000 5.679 0.982 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.590 -0.024 10.567 10.204 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.698 0.005 5.703 2.972 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 168.872 180.000 11.128 3.772 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.200 180.000 -6.800 1.409 100.000 0 ( 40 ND1 | 40 CE1 | 40 NE2 | 68 ZN1 ) -174.982 180.000 -5.018 2.301 300.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.212 180.000 6.788 4.211 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.359 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35873 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($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 4540 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4540 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 72803 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1803.316 grad(E)=2.391 E(BOND)=37.424 E(ANGL)=137.714 | | E(DIHE)=290.418 E(IMPR)=57.081 E(VDW )=-176.043 E(ELEC)=-2205.136 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=54.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4540 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_19.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4540 current= 0 HEAP: maximum use= 2345018 current use= 822672 X-PLOR: total CPU time= 789.7000 s X-PLOR: entry time at 23:05:59 23-Mar-05 X-PLOR: exit time at 23:19:09 23-Mar-05