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 23:05:44 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_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.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_16.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 8176.78 COOR>REMARK E-NOE_restraints: 26.5249 COOR>REMARK E-CDIH_restraints: 0.790598 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.586458E-02 COOR>REMARK RMS-CDIH_restraints: 0.531137 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 3 13 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 23:02:34 created by user: COOR>ATOM 1 HA ASP 1 1.881 0.926 -1.764 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.574 -0.146 -0.986 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:20:28 $ X-PLOR>!$RCSfile: waterrefine16.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.911000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.388000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.941000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.164000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.607000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.214000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1102(MAXA= 36000) NBOND= 1097(MAXB= 36000) NTHETA= 1929(MAXT= 36000) NGRP= 90(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1750(MAXA= 36000) NBOND= 1529(MAXB= 36000) NTHETA= 2145(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1288(MAXA= 36000) NBOND= 1221(MAXB= 36000) NTHETA= 1991(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1936(MAXA= 36000) NBOND= 1653(MAXB= 36000) NTHETA= 2207(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1465(MAXA= 36000) NBOND= 1339(MAXB= 36000) NTHETA= 2050(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2113(MAXA= 36000) NBOND= 1771(MAXB= 36000) NTHETA= 2266(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1465(MAXA= 36000) NBOND= 1339(MAXB= 36000) NTHETA= 2050(MAXT= 36000) NGRP= 211(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2113(MAXA= 36000) NBOND= 1771(MAXB= 36000) NTHETA= 2266(MAXT= 36000) NGRP= 427(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1606(MAXA= 36000) NBOND= 1433(MAXB= 36000) NTHETA= 2097(MAXT= 36000) NGRP= 258(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2254(MAXA= 36000) NBOND= 1865(MAXB= 36000) NTHETA= 2313(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1801(MAXA= 36000) NBOND= 1563(MAXB= 36000) NTHETA= 2162(MAXT= 36000) NGRP= 323(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2449(MAXA= 36000) NBOND= 1995(MAXB= 36000) NTHETA= 2378(MAXT= 36000) NGRP= 539(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1831(MAXA= 36000) NBOND= 1583(MAXB= 36000) NTHETA= 2172(MAXT= 36000) NGRP= 333(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2479(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 2388(MAXT= 36000) NGRP= 549(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1831(MAXA= 36000) NBOND= 1583(MAXB= 36000) NTHETA= 2172(MAXT= 36000) NGRP= 333(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2479(MAXA= 36000) NBOND= 2015(MAXB= 36000) NTHETA= 2388(MAXT= 36000) NGRP= 549(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1852(MAXA= 36000) NBOND= 1597(MAXB= 36000) NTHETA= 2179(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2500(MAXA= 36000) NBOND= 2029(MAXB= 36000) NTHETA= 2395(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1864(MAXA= 36000) NBOND= 1605(MAXB= 36000) NTHETA= 2183(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2512(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 2399(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1864(MAXA= 36000) NBOND= 1605(MAXB= 36000) NTHETA= 2183(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2512(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 2399(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1864(MAXA= 36000) NBOND= 1605(MAXB= 36000) NTHETA= 2183(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2512(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 2399(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1939(MAXA= 36000) NBOND= 1655(MAXB= 36000) NTHETA= 2208(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2587(MAXA= 36000) NBOND= 2087(MAXB= 36000) NTHETA= 2424(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2071(MAXA= 36000) NBOND= 1743(MAXB= 36000) NTHETA= 2252(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2719(MAXA= 36000) NBOND= 2175(MAXB= 36000) NTHETA= 2468(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2137(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 2274(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2785(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 2490(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2137(MAXA= 36000) NBOND= 1787(MAXB= 36000) NTHETA= 2274(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2785(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 2490(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2326(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 2337(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2974(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 2553(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2554(MAXA= 36000) NBOND= 2065(MAXB= 36000) NTHETA= 2413(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3202(MAXA= 36000) NBOND= 2497(MAXB= 36000) NTHETA= 2629(MAXT= 36000) NGRP= 790(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2758(MAXA= 36000) NBOND= 2201(MAXB= 36000) NTHETA= 2481(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3406(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 2697(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2758(MAXA= 36000) NBOND= 2201(MAXB= 36000) NTHETA= 2481(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3406(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 2697(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2938(MAXA= 36000) NBOND= 2321(MAXB= 36000) NTHETA= 2541(MAXT= 36000) NGRP= 702(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3127(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 2604(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3775(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 2820(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3133(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 2606(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3781(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 2822(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3133(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 2606(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3781(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 2822(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3133(MAXA= 36000) NBOND= 2451(MAXB= 36000) NTHETA= 2606(MAXT= 36000) NGRP= 767(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3781(MAXA= 36000) NBOND= 2883(MAXB= 36000) NTHETA= 2822(MAXT= 36000) NGRP= 983(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3136(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 2607(MAXT= 36000) NGRP= 768(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3784(MAXA= 36000) NBOND= 2885(MAXB= 36000) NTHETA= 2823(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3238(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 2641(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3886(MAXA= 36000) NBOND= 2953(MAXB= 36000) NTHETA= 2857(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3406(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 2697(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 2913(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4120(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 2935(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4120(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 2935(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3682(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 2789(MAXT= 36000) NGRP= 950(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4330(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3005(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3877(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 2854(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4525(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3943(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 2876(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4591(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 1253(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3943(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 2876(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4591(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 3092(MAXT= 36000) NGRP= 1253(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4027(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 2904(MAXT= 36000) NGRP= 1065(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4675(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 3120(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 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= 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) VECTOR: minimum of selected elements = 1043.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1042 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 0 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 0 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 0 atoms have been selected out of 4057 %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 4057 SELRPN: 0 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 0 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 0 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 0 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 2 atoms have been selected out of 4057 %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 4057 SELRPN: 2 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 1 atoms have been selected out of 4057 %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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 3 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 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 4057 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4057 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4057 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4057 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3015 atoms have been selected out of 4057 SELRPN: 3015 atoms have been selected out of 4057 SELRPN: 3015 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4057 SELRPN: 1042 atoms have been selected out of 4057 SELRPN: 1042 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9045 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8830 exclusions, 2702 interactions(1-4) and 6128 GB exclusions NBONDS: found 365673 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7363.928 grad(E)=17.168 E(BOND)=215.857 E(ANGL)=396.421 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1007.240 E(ELEC)=-9558.881 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7450.050 grad(E)=15.918 E(BOND)=221.362 E(ANGL)=404.711 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=999.533 E(ELEC)=-9651.091 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7544.805 grad(E)=15.627 E(BOND)=289.191 E(ANGL)=504.018 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=980.241 E(ELEC)=-9893.689 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7674.696 grad(E)=14.816 E(BOND)=386.194 E(ANGL)=443.765 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=964.958 E(ELEC)=-10045.047 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7733.808 grad(E)=15.019 E(BOND)=574.955 E(ANGL)=404.518 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=947.560 E(ELEC)=-10236.276 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7910.019 grad(E)=14.747 E(BOND)=608.612 E(ANGL)=406.373 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=954.231 E(ELEC)=-10454.669 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8021.897 grad(E)=15.951 E(BOND)=842.828 E(ANGL)=420.981 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=976.223 E(ELEC)=-10837.363 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8334.055 grad(E)=17.507 E(BOND)=715.755 E(ANGL)=454.858 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1017.720 E(ELEC)=-11097.822 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-8336.363 grad(E)=18.069 E(BOND)=713.983 E(ANGL)=472.195 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1023.853 E(ELEC)=-11121.828 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8621.952 grad(E)=17.127 E(BOND)=733.142 E(ANGL)=490.946 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1080.493 E(ELEC)=-11501.968 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8634.906 grad(E)=16.254 E(BOND)=711.566 E(ANGL)=451.263 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1067.470 E(ELEC)=-11440.639 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8754.027 grad(E)=15.091 E(BOND)=538.592 E(ANGL)=429.918 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1059.799 E(ELEC)=-11357.769 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-8756.427 grad(E)=14.809 E(BOND)=554.305 E(ANGL)=421.252 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1060.601 E(ELEC)=-11368.019 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8809.160 grad(E)=14.468 E(BOND)=483.219 E(ANGL)=407.192 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1057.747 E(ELEC)=-11332.752 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8826.385 grad(E)=14.740 E(BOND)=433.016 E(ANGL)=407.974 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1055.302 E(ELEC)=-11298.112 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8870.938 grad(E)=15.032 E(BOND)=380.820 E(ANGL)=480.353 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1045.723 E(ELEC)=-11353.269 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8875.090 grad(E)=14.661 E(BOND)=390.174 E(ANGL)=452.443 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1047.658 E(ELEC)=-11340.800 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8944.508 grad(E)=14.551 E(BOND)=352.904 E(ANGL)=450.623 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1044.915 E(ELEC)=-11368.384 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9025.083 grad(E)=15.356 E(BOND)=340.418 E(ANGL)=456.656 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1046.194 E(ELEC)=-11443.785 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9206.240 grad(E)=15.570 E(BOND)=438.805 E(ANGL)=429.787 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1032.505 E(ELEC)=-11682.772 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9213.630 grad(E)=16.052 E(BOND)=481.246 E(ANGL)=440.048 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1032.672 E(ELEC)=-11743.031 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-9261.582 grad(E)=16.192 E(BOND)=777.463 E(ANGL)=465.125 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1015.812 E(ELEC)=-12095.416 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9322.577 grad(E)=14.549 E(BOND)=615.162 E(ANGL)=411.780 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1020.216 E(ELEC)=-11945.170 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9355.633 grad(E)=14.373 E(BOND)=569.476 E(ANGL)=409.406 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1017.096 E(ELEC)=-11927.045 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-9372.437 grad(E)=14.609 E(BOND)=528.399 E(ANGL)=412.793 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1013.139 E(ELEC)=-11902.202 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 365885 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9412.617 grad(E)=14.981 E(BOND)=484.842 E(ANGL)=440.295 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1019.853 E(ELEC)=-11933.042 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9414.529 grad(E)=14.708 E(BOND)=490.568 E(ANGL)=428.576 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1018.496 E(ELEC)=-11927.604 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9473.798 grad(E)=14.820 E(BOND)=462.473 E(ANGL)=446.273 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1036.810 E(ELEC)=-11994.789 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9483.358 grad(E)=15.292 E(BOND)=459.499 E(ANGL)=469.306 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1051.550 E(ELEC)=-12039.148 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-9546.387 grad(E)=14.550 E(BOND)=432.540 E(ANGL)=421.277 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1070.675 E(ELEC)=-12046.313 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-9546.470 grad(E)=14.519 E(BOND)=433.006 E(ANGL)=421.205 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1069.933 E(ELEC)=-12046.049 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9583.315 grad(E)=14.377 E(BOND)=440.652 E(ANGL)=415.089 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1076.775 E(ELEC)=-12091.265 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-9625.324 grad(E)=14.987 E(BOND)=493.900 E(ANGL)=428.353 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1101.247 E(ELEC)=-12224.259 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-9662.034 grad(E)=15.341 E(BOND)=647.705 E(ANGL)=448.016 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1140.349 E(ELEC)=-12473.538 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-9679.947 grad(E)=14.649 E(BOND)=579.223 E(ANGL)=425.637 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1124.351 E(ELEC)=-12384.593 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-9722.486 grad(E)=14.516 E(BOND)=530.561 E(ANGL)=415.273 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1132.722 E(ELEC)=-12376.476 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-9725.862 grad(E)=14.775 E(BOND)=516.507 E(ANGL)=419.589 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1136.095 E(ELEC)=-12373.488 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-9795.465 grad(E)=14.345 E(BOND)=485.994 E(ANGL)=415.792 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1157.234 E(ELEC)=-12429.920 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-9809.603 grad(E)=14.637 E(BOND)=480.941 E(ANGL)=431.676 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1176.451 E(ELEC)=-12474.105 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 366309 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-9866.520 grad(E)=14.432 E(BOND)=453.477 E(ANGL)=433.296 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1208.795 E(ELEC)=-12537.521 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4057 X-PLOR> vector do (refx=x) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1537 atoms have been selected out of 4057 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4057 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4057 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4057 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4057 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4057 SELRPN: 0 atoms have been selected out of 4057 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12171 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8830 exclusions, 2702 interactions(1-4) and 6128 GB exclusions NBONDS: found 366309 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 =-9866.520 grad(E)=14.432 E(BOND)=453.477 E(ANGL)=433.296 | | E(DIHE)=495.225 E(IMPR)=52.894 E(VDW )=1208.795 E(ELEC)=-12537.521 | | E(HARM)=0.000 E(CDIH)=0.791 E(NCS )=0.000 E(NOE )=26.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9880.766 grad(E)=14.061 E(BOND)=443.008 E(ANGL)=431.042 | | E(DIHE)=495.178 E(IMPR)=52.940 E(VDW )=1207.315 E(ELEC)=-12537.471 | | E(HARM)=0.001 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=26.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-9992.246 grad(E)=10.881 E(BOND)=364.169 E(ANGL)=411.695 | | E(DIHE)=494.751 E(IMPR)=53.449 E(VDW )=1194.244 E(ELEC)=-12537.022 | | E(HARM)=0.060 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=25.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10147.353 grad(E)=7.377 E(BOND)=297.236 E(ANGL)=361.016 | | E(DIHE)=493.356 E(IMPR)=56.627 E(VDW )=1155.113 E(ELEC)=-12535.622 | | E(HARM)=0.899 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=23.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10264.069 grad(E)=5.180 E(BOND)=272.157 E(ANGL)=328.220 | | E(DIHE)=492.589 E(IMPR)=58.837 E(VDW )=1115.310 E(ELEC)=-12554.037 | | E(HARM)=1.442 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=21.074 | | 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= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-10326.100 grad(E)=7.144 E(BOND)=313.920 E(ANGL)=296.016 | | E(DIHE)=491.522 E(IMPR)=66.145 E(VDW )=1065.292 E(ELEC)=-12580.254 | | E(HARM)=3.122 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=17.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-10489.379 grad(E)=6.784 E(BOND)=347.828 E(ANGL)=226.224 | | E(DIHE)=489.267 E(IMPR)=105.418 E(VDW )=980.691 E(ELEC)=-12660.598 | | E(HARM)=8.665 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=12.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10489.383 grad(E)=6.821 E(BOND)=348.560 E(ANGL)=226.077 | | E(DIHE)=489.256 E(IMPR)=105.610 E(VDW )=980.318 E(ELEC)=-12661.016 | | E(HARM)=8.707 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=12.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 366367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10614.603 grad(E)=6.792 E(BOND)=354.277 E(ANGL)=205.234 | | E(DIHE)=486.323 E(IMPR)=116.152 E(VDW )=909.032 E(ELEC)=-12714.741 | | E(HARM)=18.805 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=9.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-10616.928 grad(E)=6.062 E(BOND)=340.716 E(ANGL)=204.887 | | E(DIHE)=486.661 E(IMPR)=115.009 E(VDW )=916.368 E(ELEC)=-12708.410 | | E(HARM)=17.314 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=9.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10708.106 grad(E)=5.779 E(BOND)=321.713 E(ANGL)=185.408 | | E(DIHE)=483.191 E(IMPR)=116.889 E(VDW )=873.565 E(ELEC)=-12723.964 | | E(HARM)=26.581 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=7.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-10709.830 grad(E)=5.033 E(BOND)=313.958 E(ANGL)=185.901 | | E(DIHE)=483.603 E(IMPR)=116.589 E(VDW )=878.260 E(ELEC)=-12722.141 | | E(HARM)=25.300 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=7.844 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-10798.509 grad(E)=3.428 E(BOND)=287.655 E(ANGL)=192.948 | | E(DIHE)=481.425 E(IMPR)=114.131 E(VDW )=847.059 E(ELEC)=-12765.694 | | E(HARM)=36.080 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=6.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-10810.854 grad(E)=4.558 E(BOND)=296.570 E(ANGL)=204.559 | | E(DIHE)=480.279 E(IMPR)=113.733 E(VDW )=832.353 E(ELEC)=-12789.245 | | E(HARM)=43.097 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-10856.096 grad(E)=5.953 E(BOND)=300.679 E(ANGL)=217.706 | | E(DIHE)=476.692 E(IMPR)=117.975 E(VDW )=798.322 E(ELEC)=-12837.394 | | E(HARM)=62.374 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-10866.854 grad(E)=3.972 E(BOND)=281.617 E(ANGL)=209.288 | | E(DIHE)=477.768 E(IMPR)=116.132 E(VDW )=807.867 E(ELEC)=-12822.809 | | E(HARM)=55.946 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=6.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-10923.251 grad(E)=3.029 E(BOND)=271.796 E(ANGL)=196.262 | | E(DIHE)=476.418 E(IMPR)=112.101 E(VDW )=793.565 E(ELEC)=-12843.582 | | E(HARM)=63.323 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=6.464 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-10928.305 grad(E)=3.984 E(BOND)=280.956 E(ANGL)=193.985 | | E(DIHE)=475.892 E(IMPR)=111.000 E(VDW )=788.235 E(ELEC)=-12851.844 | | E(HARM)=66.661 E(CDIH)=0.306 E(NCS )=0.000 E(NOE )=6.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-10988.132 grad(E)=3.944 E(BOND)=294.636 E(ANGL)=192.865 | | E(DIHE)=475.089 E(IMPR)=108.966 E(VDW )=774.258 E(ELEC)=-12921.235 | | E(HARM)=80.115 E(CDIH)=0.322 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10988.150 grad(E)=3.875 E(BOND)=293.715 E(ANGL)=192.632 | | E(DIHE)=475.101 E(IMPR)=108.974 E(VDW )=774.467 E(ELEC)=-12920.056 | | E(HARM)=79.858 E(CDIH)=0.319 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 366418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11035.286 grad(E)=4.016 E(BOND)=295.176 E(ANGL)=189.079 | | E(DIHE)=473.877 E(IMPR)=106.344 E(VDW )=767.818 E(ELEC)=-12971.091 | | E(HARM)=95.499 E(CDIH)=0.186 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-11036.337 grad(E)=3.478 E(BOND)=289.975 E(ANGL)=188.040 | | E(DIHE)=474.026 E(IMPR)=106.560 E(VDW )=768.474 E(ELEC)=-12964.538 | | E(HARM)=93.278 E(CDIH)=0.190 E(NCS )=0.000 E(NOE )=7.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11079.667 grad(E)=3.140 E(BOND)=287.219 E(ANGL)=178.797 | | E(DIHE)=473.030 E(IMPR)=103.950 E(VDW )=768.066 E(ELEC)=-13004.064 | | E(HARM)=104.330 E(CDIH)=0.287 E(NCS )=0.000 E(NOE )=8.718 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11080.024 grad(E)=3.437 E(BOND)=289.891 E(ANGL)=178.568 | | E(DIHE)=472.933 E(IMPR)=103.752 E(VDW )=768.131 E(ELEC)=-13007.979 | | E(HARM)=105.536 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=8.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11121.899 grad(E)=3.500 E(BOND)=301.782 E(ANGL)=181.282 | | E(DIHE)=472.175 E(IMPR)=103.219 E(VDW )=767.287 E(ELEC)=-13079.599 | | E(HARM)=122.005 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=9.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11121.899 grad(E)=3.488 E(BOND)=301.632 E(ANGL)=181.237 | | E(DIHE)=472.178 E(IMPR)=103.219 E(VDW )=767.286 E(ELEC)=-13079.337 | | E(HARM)=121.940 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=9.347 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11163.115 grad(E)=3.283 E(BOND)=307.344 E(ANGL)=172.844 | | E(DIHE)=470.861 E(IMPR)=101.363 E(VDW )=763.280 E(ELEC)=-13130.212 | | E(HARM)=141.269 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=9.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11163.116 grad(E)=3.272 E(BOND)=307.220 E(ANGL)=172.838 | | E(DIHE)=470.866 E(IMPR)=101.368 E(VDW )=763.290 E(ELEC)=-13130.024 | | E(HARM)=141.192 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=9.433 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11200.152 grad(E)=2.950 E(BOND)=298.603 E(ANGL)=175.001 | | E(DIHE)=469.035 E(IMPR)=99.937 E(VDW )=761.891 E(ELEC)=-13172.688 | | E(HARM)=158.318 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=9.128 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11200.153 grad(E)=2.967 E(BOND)=298.711 E(ANGL)=175.054 | | E(DIHE)=469.024 E(IMPR)=99.931 E(VDW )=761.889 E(ELEC)=-13172.942 | | E(HARM)=158.427 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=9.127 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-11228.613 grad(E)=3.133 E(BOND)=294.819 E(ANGL)=182.621 | | E(DIHE)=467.736 E(IMPR)=98.325 E(VDW )=765.920 E(ELEC)=-13220.516 | | E(HARM)=173.645 E(CDIH)=0.287 E(NCS )=0.000 E(NOE )=8.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11228.687 grad(E)=2.984 E(BOND)=293.917 E(ANGL)=182.013 | | E(DIHE)=467.797 E(IMPR)=98.383 E(VDW )=765.693 E(ELEC)=-13218.224 | | E(HARM)=172.872 E(CDIH)=0.290 E(NCS )=0.000 E(NOE )=8.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11264.278 grad(E)=2.515 E(BOND)=279.326 E(ANGL)=175.366 | | E(DIHE)=466.475 E(IMPR)=95.948 E(VDW )=772.010 E(ELEC)=-13245.423 | | E(HARM)=183.620 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=8.212 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-11266.605 grad(E)=3.211 E(BOND)=280.996 E(ANGL)=175.265 | | E(DIHE)=466.049 E(IMPR)=95.306 E(VDW )=774.340 E(ELEC)=-13254.380 | | E(HARM)=187.471 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=8.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11306.876 grad(E)=3.076 E(BOND)=281.990 E(ANGL)=170.944 | | E(DIHE)=464.552 E(IMPR)=91.749 E(VDW )=784.859 E(ELEC)=-13309.454 | | E(HARM)=200.328 E(CDIH)=0.187 E(NCS )=0.000 E(NOE )=7.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11307.033 grad(E)=3.274 E(BOND)=283.773 E(ANGL)=171.213 | | E(DIHE)=464.456 E(IMPR)=91.560 E(VDW )=785.641 E(ELEC)=-13313.128 | | E(HARM)=201.282 E(CDIH)=0.195 E(NCS )=0.000 E(NOE )=7.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 366636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11344.428 grad(E)=3.137 E(BOND)=297.841 E(ANGL)=176.920 | | E(DIHE)=463.014 E(IMPR)=87.770 E(VDW )=799.317 E(ELEC)=-13393.634 | | E(HARM)=215.813 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11344.652 grad(E)=2.902 E(BOND)=294.888 E(ANGL)=175.788 | | E(DIHE)=463.113 E(IMPR)=88.002 E(VDW )=798.243 E(ELEC)=-13387.830 | | E(HARM)=214.657 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=8.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11368.354 grad(E)=3.062 E(BOND)=300.424 E(ANGL)=175.933 | | E(DIHE)=461.883 E(IMPR)=84.465 E(VDW )=810.329 E(ELEC)=-13435.344 | | E(HARM)=224.919 E(CDIH)=0.292 E(NCS )=0.000 E(NOE )=8.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-11369.370 grad(E)=2.504 E(BOND)=295.844 E(ANGL)=174.856 | | E(DIHE)=462.084 E(IMPR)=85.020 E(VDW )=808.181 E(ELEC)=-13427.310 | | E(HARM)=223.051 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=8.648 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12171 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11592.421 grad(E)=2.567 E(BOND)=295.844 E(ANGL)=174.856 | | E(DIHE)=462.084 E(IMPR)=85.020 E(VDW )=808.181 E(ELEC)=-13427.310 | | E(HARM)=0.000 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=8.648 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11600.542 grad(E)=1.779 E(BOND)=292.304 E(ANGL)=172.980 | | E(DIHE)=461.928 E(IMPR)=85.274 E(VDW )=808.101 E(ELEC)=-13429.908 | | E(HARM)=0.009 E(CDIH)=0.199 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11605.728 grad(E)=2.058 E(BOND)=293.276 E(ANGL)=171.186 | | E(DIHE)=461.670 E(IMPR)=85.715 E(VDW )=808.002 E(ELEC)=-13434.227 | | E(HARM)=0.063 E(CDIH)=0.135 E(NCS )=0.000 E(NOE )=8.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11619.499 grad(E)=1.617 E(BOND)=288.092 E(ANGL)=166.419 | | E(DIHE)=461.269 E(IMPR)=86.091 E(VDW )=807.883 E(ELEC)=-13437.850 | | E(HARM)=0.174 E(CDIH)=0.200 E(NCS )=0.000 E(NOE )=8.222 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-11627.601 grad(E)=2.575 E(BOND)=289.450 E(ANGL)=161.930 | | E(DIHE)=460.656 E(IMPR)=86.841 E(VDW )=807.891 E(ELEC)=-13443.481 | | E(HARM)=0.551 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=7.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11653.372 grad(E)=2.361 E(BOND)=284.951 E(ANGL)=158.310 | | E(DIHE)=459.682 E(IMPR)=88.009 E(VDW )=806.223 E(ELEC)=-13460.472 | | E(HARM)=1.723 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=7.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11654.193 grad(E)=2.810 E(BOND)=286.909 E(ANGL)=158.925 | | E(DIHE)=459.480 E(IMPR)=88.351 E(VDW )=805.979 E(ELEC)=-13464.096 | | E(HARM)=2.083 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=7.572 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11680.029 grad(E)=2.385 E(BOND)=294.497 E(ANGL)=168.901 | | E(DIHE)=458.123 E(IMPR)=90.668 E(VDW )=802.495 E(ELEC)=-13507.802 | | E(HARM)=4.847 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=7.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11680.050 grad(E)=2.318 E(BOND)=293.826 E(ANGL)=168.425 | | E(DIHE)=458.160 E(IMPR)=90.587 E(VDW )=802.573 E(ELEC)=-13506.588 | | E(HARM)=4.751 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=7.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11699.111 grad(E)=2.081 E(BOND)=295.816 E(ANGL)=169.751 | | E(DIHE)=457.413 E(IMPR)=92.037 E(VDW )=801.753 E(ELEC)=-13530.944 | | E(HARM)=7.260 E(CDIH)=0.206 E(NCS )=0.000 E(NOE )=7.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11699.261 grad(E)=2.273 E(BOND)=297.274 E(ANGL)=170.173 | | E(DIHE)=457.342 E(IMPR)=92.202 E(VDW )=801.706 E(ELEC)=-13533.301 | | E(HARM)=7.543 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=7.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11719.186 grad(E)=2.257 E(BOND)=298.885 E(ANGL)=172.180 | | E(DIHE)=456.558 E(IMPR)=93.159 E(VDW )=805.610 E(ELEC)=-13564.647 | | E(HARM)=11.109 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=7.602 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11719.303 grad(E)=2.437 E(BOND)=300.172 E(ANGL)=172.618 | | E(DIHE)=456.494 E(IMPR)=93.250 E(VDW )=805.961 E(ELEC)=-13567.247 | | E(HARM)=11.450 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-11741.362 grad(E)=2.313 E(BOND)=302.330 E(ANGL)=178.520 | | E(DIHE)=455.455 E(IMPR)=93.807 E(VDW )=812.240 E(ELEC)=-13608.291 | | E(HARM)=16.526 E(CDIH)=0.371 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11741.590 grad(E)=2.555 E(BOND)=304.156 E(ANGL)=179.709 | | E(DIHE)=455.339 E(IMPR)=93.885 E(VDW )=812.993 E(ELEC)=-13612.938 | | E(HARM)=17.183 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11767.266 grad(E)=2.281 E(BOND)=298.100 E(ANGL)=180.824 | | E(DIHE)=454.180 E(IMPR)=93.491 E(VDW )=820.785 E(ELEC)=-13647.250 | | E(HARM)=24.346 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=7.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11767.874 grad(E)=2.648 E(BOND)=299.690 E(ANGL)=181.997 | | E(DIHE)=453.973 E(IMPR)=93.452 E(VDW )=822.286 E(ELEC)=-13653.451 | | E(HARM)=25.817 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-11794.085 grad(E)=2.772 E(BOND)=305.840 E(ANGL)=187.486 | | E(DIHE)=452.931 E(IMPR)=92.354 E(VDW )=830.974 E(ELEC)=-13708.311 | | E(HARM)=36.537 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11794.085 grad(E)=2.759 E(BOND)=305.709 E(ANGL)=187.439 | | E(DIHE)=452.936 E(IMPR)=92.358 E(VDW )=830.927 E(ELEC)=-13708.035 | | E(HARM)=36.477 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=7.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 366891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-11825.935 grad(E)=2.589 E(BOND)=310.465 E(ANGL)=189.585 | | E(DIHE)=451.391 E(IMPR)=91.195 E(VDW )=842.024 E(ELEC)=-13768.633 | | E(HARM)=49.398 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=8.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-11827.403 grad(E)=3.181 E(BOND)=316.852 E(ANGL)=191.232 | | E(DIHE)=450.982 E(IMPR)=90.992 E(VDW )=845.331 E(ELEC)=-13784.989 | | E(HARM)=53.297 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=8.229 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11860.926 grad(E)=2.870 E(BOND)=311.849 E(ANGL)=186.287 | | E(DIHE)=448.855 E(IMPR)=90.411 E(VDW )=865.726 E(ELEC)=-13847.464 | | E(HARM)=73.933 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11860.927 grad(E)=2.886 E(BOND)=311.955 E(ANGL)=186.291 | | E(DIHE)=448.843 E(IMPR)=90.410 E(VDW )=865.857 E(ELEC)=-13847.836 | | E(HARM)=74.067 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=9.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11890.400 grad(E)=2.608 E(BOND)=306.135 E(ANGL)=182.709 | | E(DIHE)=447.005 E(IMPR)=90.611 E(VDW )=883.224 E(ELEC)=-13902.608 | | E(HARM)=92.401 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=9.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11890.530 grad(E)=2.778 E(BOND)=307.143 E(ANGL)=182.807 | | E(DIHE)=446.876 E(IMPR)=90.648 E(VDW )=884.502 E(ELEC)=-13906.524 | | E(HARM)=93.810 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=9.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11914.911 grad(E)=2.848 E(BOND)=310.696 E(ANGL)=185.879 | | E(DIHE)=445.028 E(IMPR)=90.190 E(VDW )=897.880 E(ELEC)=-13968.115 | | E(HARM)=113.433 E(CDIH)=0.447 E(NCS )=0.000 E(NOE )=9.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-11915.186 grad(E)=2.570 E(BOND)=308.473 E(ANGL)=185.095 | | E(DIHE)=445.203 E(IMPR)=90.207 E(VDW )=896.534 E(ELEC)=-13962.211 | | E(HARM)=111.446 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=9.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11939.013 grad(E)=2.149 E(BOND)=307.719 E(ANGL)=181.526 | | E(DIHE)=443.331 E(IMPR)=90.270 E(VDW )=902.813 E(ELEC)=-14001.792 | | E(HARM)=127.043 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=9.573 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-11939.436 grad(E)=2.441 E(BOND)=309.874 E(ANGL)=181.546 | | E(DIHE)=443.050 E(IMPR)=90.319 E(VDW )=903.895 E(ELEC)=-14007.842 | | E(HARM)=129.554 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=9.586 | | 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= 0.0006 ----------------------- | Etotal =-11959.350 grad(E)=2.548 E(BOND)=318.908 E(ANGL)=183.191 | | E(DIHE)=441.117 E(IMPR)=89.219 E(VDW )=909.954 E(ELEC)=-14058.799 | | E(HARM)=146.690 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=9.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11959.562 grad(E)=2.300 E(BOND)=316.532 E(ANGL)=182.697 | | E(DIHE)=441.295 E(IMPR)=89.296 E(VDW )=909.326 E(ELEC)=-14054.027 | | E(HARM)=145.014 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11979.997 grad(E)=2.219 E(BOND)=319.809 E(ANGL)=184.127 | | E(DIHE)=439.389 E(IMPR)=88.310 E(VDW )=914.341 E(ELEC)=-14095.747 | | E(HARM)=159.059 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=10.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11980.341 grad(E)=2.524 E(BOND)=322.264 E(ANGL)=184.775 | | E(DIHE)=439.111 E(IMPR)=88.212 E(VDW )=915.160 E(ELEC)=-14101.951 | | E(HARM)=161.249 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=10.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12003.643 grad(E)=2.049 E(BOND)=312.959 E(ANGL)=181.629 | | E(DIHE)=436.818 E(IMPR)=87.493 E(VDW )=922.983 E(ELEC)=-14135.086 | | E(HARM)=177.948 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=11.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12003.978 grad(E)=2.295 E(BOND)=313.584 E(ANGL)=181.800 | | E(DIHE)=436.514 E(IMPR)=87.453 E(VDW )=924.127 E(ELEC)=-14139.601 | | E(HARM)=180.348 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=11.135 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12020.682 grad(E)=2.501 E(BOND)=310.997 E(ANGL)=182.884 | | E(DIHE)=434.651 E(IMPR)=86.902 E(VDW )=931.644 E(ELEC)=-14175.487 | | E(HARM)=195.432 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=11.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-12021.016 grad(E)=2.182 E(BOND)=309.521 E(ANGL)=182.348 | | E(DIHE)=434.878 E(IMPR)=86.944 E(VDW )=930.664 E(ELEC)=-14171.067 | | E(HARM)=193.496 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=11.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12039.547 grad(E)=1.903 E(BOND)=310.703 E(ANGL)=184.483 | | E(DIHE)=433.237 E(IMPR)=86.222 E(VDW )=933.196 E(ELEC)=-14203.431 | | E(HARM)=204.326 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=11.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12040.383 grad(E)=2.322 E(BOND)=313.923 E(ANGL)=185.772 | | E(DIHE)=432.813 E(IMPR)=86.081 E(VDW )=933.968 E(ELEC)=-14211.945 | | E(HARM)=207.320 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=10.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12058.821 grad(E)=2.235 E(BOND)=319.520 E(ANGL)=184.491 | | E(DIHE)=430.873 E(IMPR)=85.573 E(VDW )=934.490 E(ELEC)=-14244.690 | | E(HARM)=220.509 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=10.032 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4057 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4057 atoms have been selected out of 4057 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1537 atoms have been selected out of 4057 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.28150 -20.26608 4.61833 velocity [A/ps] : -0.01443 -0.00350 -0.01173 ang. mom. [amu A/ps] : -76874.73826 -41331.72038 31568.28575 kin. ener. [Kcal/mol] : 0.08679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.28150 -20.26608 4.61833 velocity [A/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)=-11090.845 E(kin)=1188.485 temperature=98.278 | | Etotal =-12279.330 grad(E)=2.315 E(BOND)=319.520 E(ANGL)=184.491 | | E(DIHE)=430.873 E(IMPR)=85.573 E(VDW )=934.490 E(ELEC)=-14244.690 | | E(HARM)=0.000 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=10.032 | | 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 367868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9976.384 E(kin)=1061.410 temperature=87.770 | | Etotal =-11037.794 grad(E)=16.177 E(BOND)=683.049 E(ANGL)=416.434 | | E(DIHE)=423.166 E(IMPR)=87.047 E(VDW )=891.538 E(ELEC)=-13953.163 | | E(HARM)=402.118 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=11.424 | | 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)=-10400.451 E(kin)=1029.670 temperature=85.146 | | Etotal =-11430.121 grad(E)=13.204 E(BOND)=540.477 E(ANGL)=341.457 | | E(DIHE)=427.851 E(IMPR)=88.794 E(VDW )=978.381 E(ELEC)=-14128.527 | | E(HARM)=308.507 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=11.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=353.479 E(kin)=121.780 temperature=10.070 | | Etotal =291.932 grad(E)=2.342 E(BOND)=65.004 E(ANGL)=54.743 | | E(DIHE)=3.136 E(IMPR)=1.578 E(VDW )=45.765 E(ELEC)=111.298 | | E(HARM)=141.695 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=0.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10124.034 E(kin)=1220.043 temperature=100.888 | | Etotal =-11344.078 grad(E)=15.298 E(BOND)=527.223 E(ANGL)=403.962 | | E(DIHE)=424.154 E(IMPR)=92.000 E(VDW )=997.416 E(ELEC)=-14173.910 | | E(HARM)=372.147 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=11.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10027.928 E(kin)=1239.595 temperature=102.505 | | Etotal =-11267.522 grad(E)=14.409 E(BOND)=564.283 E(ANGL)=382.563 | | E(DIHE)=421.827 E(IMPR)=93.099 E(VDW )=923.829 E(ELEC)=-14077.995 | | E(HARM)=410.718 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=13.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.825 E(kin)=90.895 temperature=7.516 | | Etotal =103.217 grad(E)=1.723 E(BOND)=64.722 E(ANGL)=47.068 | | E(DIHE)=0.871 E(IMPR)=3.646 E(VDW )=32.323 E(ELEC)=76.181 | | E(HARM)=25.232 E(CDIH)=0.255 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10214.190 E(kin)=1134.632 temperature=93.825 | | Etotal =-11348.822 grad(E)=13.806 E(BOND)=552.380 E(ANGL)=362.010 | | E(DIHE)=424.839 E(IMPR)=90.947 E(VDW )=951.105 E(ELEC)=-14103.261 | | E(HARM)=359.612 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=12.609 | | 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 100 steps ----------------------- | E(kin)+E(total)=313.701 E(kin)=150.210 temperature=12.421 | | Etotal =233.556 grad(E)=2.142 E(BOND)=65.946 E(ANGL)=55.032 | | E(DIHE)=3.791 E(IMPR)=3.539 E(VDW )=48.100 E(ELEC)=98.660 | | E(HARM)=113.881 E(CDIH)=0.302 E(NCS )=0.000 E(NOE )=1.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 367994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 367758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10141.547 E(kin)=1278.992 temperature=105.763 | | Etotal =-11420.539 grad(E)=12.752 E(BOND)=525.780 E(ANGL)=342.234 | | E(DIHE)=435.913 E(IMPR)=99.891 E(VDW )=917.501 E(ELEC)=-14132.461 | | E(HARM)=376.788 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=12.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10134.506 E(kin)=1213.901 temperature=100.380 | | Etotal =-11348.406 grad(E)=13.988 E(BOND)=555.061 E(ANGL)=368.832 | | E(DIHE)=429.617 E(IMPR)=96.360 E(VDW )=972.791 E(ELEC)=-14150.446 | | E(HARM)=364.480 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=13.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.635 E(kin)=75.733 temperature=6.262 | | Etotal =72.983 grad(E)=1.419 E(BOND)=53.935 E(ANGL)=33.219 | | E(DIHE)=3.533 E(IMPR)=1.899 E(VDW )=29.829 E(ELEC)=19.012 | | E(HARM)=11.220 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=1.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10187.628 E(kin)=1161.055 temperature=96.010 | | Etotal =-11348.683 grad(E)=13.867 E(BOND)=553.274 E(ANGL)=364.284 | | E(DIHE)=426.432 E(IMPR)=92.751 E(VDW )=958.333 E(ELEC)=-14118.989 | | E(HARM)=361.235 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=12.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=258.979 E(kin)=135.463 temperature=11.202 | | Etotal =195.298 grad(E)=1.934 E(BOND)=62.214 E(ANGL)=48.961 | | E(DIHE)=4.338 E(IMPR)=4.008 E(VDW )=44.085 E(ELEC)=84.288 | | E(HARM)=93.237 E(CDIH)=0.409 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10197.705 E(kin)=1154.004 temperature=95.427 | | Etotal =-11351.709 grad(E)=14.405 E(BOND)=583.979 E(ANGL)=378.889 | | E(DIHE)=437.346 E(IMPR)=90.159 E(VDW )=976.831 E(ELEC)=-14205.049 | | E(HARM)=371.262 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=14.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10176.865 E(kin)=1217.351 temperature=100.665 | | Etotal =-11394.216 grad(E)=13.902 E(BOND)=545.678 E(ANGL)=361.701 | | E(DIHE)=436.565 E(IMPR)=96.943 E(VDW )=953.346 E(ELEC)=-14169.502 | | E(HARM)=367.547 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=12.552 | | 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)=13.973 E(kin)=54.790 temperature=4.531 | | Etotal =51.749 grad(E)=0.881 E(BOND)=44.058 E(ANGL)=22.039 | | E(DIHE)=0.686 E(IMPR)=2.932 E(VDW )=24.790 E(ELEC)=29.970 | | E(HARM)=4.189 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=0.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10184.937 E(kin)=1175.129 temperature=97.174 | | Etotal =-11360.066 grad(E)=13.876 E(BOND)=551.375 E(ANGL)=363.638 | | E(DIHE)=428.965 E(IMPR)=93.799 E(VDW )=957.087 E(ELEC)=-14131.617 | | E(HARM)=362.813 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=12.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.439 E(kin)=122.912 temperature=10.164 | | Etotal =172.233 grad(E)=1.731 E(BOND)=58.301 E(ANGL)=43.824 | | E(DIHE)=5.787 E(IMPR)=4.182 E(VDW )=40.198 E(ELEC)=77.662 | | E(HARM)=80.819 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=1.553 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.28458 -20.26755 4.61751 velocity [A/ps] : 0.00652 0.00416 0.01095 ang. mom. [amu A/ps] : -47253.15228 -88403.62128 22841.76109 kin. ener. [Kcal/mol] : 0.04360 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: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1537 atoms have been selected out of 4057 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.28458 -20.26755 4.61751 velocity [A/ps] : -0.01166 0.04187 0.01039 ang. mom. [amu A/ps] :-106739.70706 64525.63011 147731.27753 kin. ener. [Kcal/mol] : 0.48421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.28458 -20.26755 4.61751 velocity [A/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)=-9265.883 E(kin)=2457.088 temperature=203.182 | | Etotal =-11722.971 grad(E)=14.167 E(BOND)=583.979 E(ANGL)=378.889 | | E(DIHE)=437.346 E(IMPR)=90.159 E(VDW )=976.831 E(ELEC)=-14205.049 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=14.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7700.919 E(kin)=2265.340 temperature=187.326 | | Etotal =-9966.259 grad(E)=22.924 E(BOND)=1033.589 E(ANGL)=671.680 | | E(DIHE)=430.258 E(IMPR)=102.128 E(VDW )=919.774 E(ELEC)=-13875.954 | | E(HARM)=735.242 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=15.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8337.254 E(kin)=2161.696 temperature=178.755 | | Etotal =-10498.949 grad(E)=20.703 E(BOND)=881.662 E(ANGL)=577.961 | | E(DIHE)=434.695 E(IMPR)=95.899 E(VDW )=978.472 E(ELEC)=-14050.716 | | E(HARM)=565.624 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=16.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=508.695 E(kin)=145.400 temperature=12.023 | | Etotal =437.207 grad(E)=1.809 E(BOND)=93.753 E(ANGL)=65.384 | | E(DIHE)=2.850 E(IMPR)=3.314 E(VDW )=44.617 E(ELEC)=117.348 | | E(HARM)=253.002 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=2.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7786.861 E(kin)=2436.824 temperature=201.506 | | Etotal =-10223.684 grad(E)=22.648 E(BOND)=934.391 E(ANGL)=649.613 | | E(DIHE)=422.911 E(IMPR)=99.060 E(VDW )=1049.230 E(ELEC)=-14049.910 | | E(HARM)=654.208 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=15.210 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7723.912 E(kin)=2438.521 temperature=201.646 | | Etotal =-10162.432 grad(E)=22.143 E(BOND)=957.677 E(ANGL)=633.928 | | E(DIHE)=424.658 E(IMPR)=103.545 E(VDW )=986.792 E(ELEC)=-13983.558 | | E(HARM)=694.499 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=18.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.482 E(kin)=90.181 temperature=7.457 | | Etotal =94.487 grad(E)=1.097 E(BOND)=72.774 E(ANGL)=49.289 | | E(DIHE)=3.442 E(IMPR)=2.020 E(VDW )=37.391 E(ELEC)=58.982 | | E(HARM)=21.359 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=2.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8030.583 E(kin)=2300.108 temperature=190.201 | | Etotal =-10330.691 grad(E)=21.423 E(BOND)=919.669 E(ANGL)=605.944 | | E(DIHE)=429.677 E(IMPR)=99.722 E(VDW )=982.632 E(ELEC)=-14017.137 | | E(HARM)=630.061 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=17.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=473.279 E(kin)=183.834 temperature=15.202 | | Etotal =358.259 grad(E)=1.660 E(BOND)=92.127 E(ANGL)=64.306 | | E(DIHE)=5.930 E(IMPR)=4.706 E(VDW )=41.372 E(ELEC)=98.754 | | E(HARM)=190.750 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=2.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7792.822 E(kin)=2434.837 temperature=201.342 | | Etotal =-10227.660 grad(E)=21.435 E(BOND)=964.660 E(ANGL)=594.152 | | E(DIHE)=428.077 E(IMPR)=95.902 E(VDW )=965.818 E(ELEC)=-13988.294 | | E(HARM)=693.273 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=16.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7799.179 E(kin)=2418.859 temperature=200.021 | | Etotal =-10218.039 grad(E)=21.922 E(BOND)=945.292 E(ANGL)=614.717 | | E(DIHE)=423.666 E(IMPR)=93.732 E(VDW )=1000.702 E(ELEC)=-13973.757 | | E(HARM)=658.400 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=17.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.055 E(kin)=75.246 temperature=6.222 | | Etotal =73.000 grad(E)=0.950 E(BOND)=61.271 E(ANGL)=37.989 | | E(DIHE)=2.483 E(IMPR)=2.045 E(VDW )=28.129 E(ELEC)=35.096 | | E(HARM)=15.804 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=2.297 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7953.448 E(kin)=2339.692 temperature=193.474 | | Etotal =-10293.140 grad(E)=21.589 E(BOND)=928.210 E(ANGL)=608.868 | | E(DIHE)=427.673 E(IMPR)=97.725 E(VDW )=988.655 E(ELEC)=-14002.677 | | E(HARM)=639.507 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=17.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=401.592 E(kin)=165.985 temperature=13.726 | | Etotal =300.271 grad(E)=1.481 E(BOND)=83.997 E(ANGL)=57.053 | | E(DIHE)=5.790 E(IMPR)=4.913 E(VDW )=38.437 E(ELEC)=85.617 | | E(HARM)=156.584 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=2.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7836.908 E(kin)=2474.557 temperature=204.626 | | Etotal =-10311.465 grad(E)=21.115 E(BOND)=886.520 E(ANGL)=606.099 | | E(DIHE)=431.883 E(IMPR)=95.549 E(VDW )=1019.400 E(ELEC)=-13991.491 | | E(HARM)=623.880 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=15.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7806.025 E(kin)=2427.547 temperature=200.739 | | Etotal =-10233.572 grad(E)=21.911 E(BOND)=943.058 E(ANGL)=630.720 | | E(DIHE)=432.860 E(IMPR)=99.412 E(VDW )=983.301 E(ELEC)=-13999.234 | | E(HARM)=658.112 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=16.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.364 E(kin)=54.281 temperature=4.489 | | Etotal =54.224 grad(E)=0.647 E(BOND)=52.459 E(ANGL)=26.323 | | E(DIHE)=3.089 E(IMPR)=3.089 E(VDW )=27.491 E(ELEC)=35.699 | | E(HARM)=21.349 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7916.592 E(kin)=2361.656 temperature=195.290 | | Etotal =-10278.248 grad(E)=21.670 E(BOND)=931.922 E(ANGL)=614.331 | | E(DIHE)=428.970 E(IMPR)=98.147 E(VDW )=987.317 E(ELEC)=-14001.816 | | E(HARM)=644.159 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=17.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=353.645 E(kin)=151.152 temperature=12.499 | | Etotal =262.722 grad(E)=1.330 E(BOND)=77.595 E(ANGL)=52.000 | | E(DIHE)=5.708 E(IMPR)=4.585 E(VDW )=36.089 E(ELEC)=76.280 | | E(HARM)=136.264 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.858 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.28379 -20.27017 4.62088 velocity [A/ps] : -0.00901 0.01089 -0.02403 ang. mom. [amu A/ps] : 64980.07225 13349.28340 18801.12147 kin. ener. [Kcal/mol] : 0.18838 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: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1537 atoms have been selected out of 4057 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.28379 -20.27017 4.62088 velocity [A/ps] : 0.01283 0.00382 -0.01973 ang. mom. [amu A/ps] : -34381.87235 -83481.44769 -24214.70737 kin. ener. [Kcal/mol] : 0.13782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.28379 -20.27017 4.62088 velocity [A/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)=-7289.626 E(kin)=3645.719 temperature=301.472 | | Etotal =-10935.345 grad(E)=20.705 E(BOND)=886.520 E(ANGL)=606.099 | | E(DIHE)=431.883 E(IMPR)=95.549 E(VDW )=1019.400 E(ELEC)=-13991.491 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=15.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5304.649 E(kin)=3425.511 temperature=283.263 | | Etotal =-8730.160 grad(E)=29.053 E(BOND)=1455.846 E(ANGL)=918.313 | | E(DIHE)=421.828 E(IMPR)=107.760 E(VDW )=971.135 E(ELEC)=-13651.090 | | E(HARM)=1023.775 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=16.253 | | 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)=-6120.782 E(kin)=3301.420 temperature=273.001 | | Etotal =-9422.202 grad(E)=26.694 E(BOND)=1246.039 E(ANGL)=836.434 | | E(DIHE)=427.808 E(IMPR)=105.089 E(VDW )=1005.974 E(ELEC)=-13850.856 | | E(HARM)=784.494 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=20.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=657.511 E(kin)=175.570 temperature=14.518 | | Etotal =572.614 grad(E)=1.788 E(BOND)=107.634 E(ANGL)=86.888 | | E(DIHE)=3.029 E(IMPR)=3.375 E(VDW )=48.752 E(ELEC)=143.154 | | E(HARM)=338.338 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=3.628 | | 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 368915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5310.719 E(kin)=3630.312 temperature=300.198 | | Etotal =-8941.031 grad(E)=29.175 E(BOND)=1371.489 E(ANGL)=979.409 | | E(DIHE)=414.811 E(IMPR)=111.557 E(VDW )=1046.097 E(ELEC)=-13780.535 | | E(HARM)=892.652 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=19.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5282.390 E(kin)=3635.474 temperature=300.625 | | Etotal =-8917.865 grad(E)=28.325 E(BOND)=1364.261 E(ANGL)=915.101 | | E(DIHE)=417.905 E(IMPR)=108.495 E(VDW )=987.934 E(ELEC)=-13686.218 | | E(HARM)=951.632 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=20.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.019 E(kin)=93.233 temperature=7.710 | | Etotal =93.193 grad(E)=1.103 E(BOND)=74.235 E(ANGL)=58.143 | | E(DIHE)=2.043 E(IMPR)=2.696 E(VDW )=28.219 E(ELEC)=64.971 | | E(HARM)=25.771 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5701.586 E(kin)=3468.447 temperature=286.813 | | Etotal =-9170.033 grad(E)=27.510 E(BOND)=1305.150 E(ANGL)=875.767 | | E(DIHE)=422.857 E(IMPR)=106.792 E(VDW )=996.954 E(ELEC)=-13768.537 | | E(HARM)=868.063 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=20.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=626.110 E(kin)=218.304 temperature=18.052 | | Etotal =481.534 grad(E)=1.695 E(BOND)=109.736 E(ANGL)=83.739 | | E(DIHE)=5.585 E(IMPR)=3.497 E(VDW )=40.840 E(ELEC)=138.324 | | E(HARM)=254.071 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=3.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5289.804 E(kin)=3623.051 temperature=299.598 | | Etotal =-8912.854 grad(E)=28.058 E(BOND)=1316.118 E(ANGL)=937.208 | | E(DIHE)=428.353 E(IMPR)=105.803 E(VDW )=975.291 E(ELEC)=-13647.740 | | E(HARM)=950.003 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=19.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5309.858 E(kin)=3623.042 temperature=299.597 | | Etotal =-8932.900 grad(E)=28.193 E(BOND)=1351.393 E(ANGL)=902.220 | | E(DIHE)=419.955 E(IMPR)=100.030 E(VDW )=1025.331 E(ELEC)=-13676.939 | | E(HARM)=922.466 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=20.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.852 E(kin)=70.474 temperature=5.828 | | Etotal =70.646 grad(E)=0.743 E(BOND)=71.688 E(ANGL)=46.546 | | E(DIHE)=4.036 E(IMPR)=6.574 E(VDW )=27.959 E(ELEC)=46.703 | | E(HARM)=21.751 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=1.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5571.010 E(kin)=3519.979 temperature=291.074 | | Etotal =-9090.989 grad(E)=27.737 E(BOND)=1320.564 E(ANGL)=884.585 | | E(DIHE)=421.889 E(IMPR)=104.538 E(VDW )=1006.413 E(ELEC)=-13738.004 | | E(HARM)=886.197 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=20.651 | | 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 150 steps ----------------------- | E(kin)+E(total)=543.633 E(kin)=196.819 temperature=16.275 | | Etotal =410.783 grad(E)=1.484 E(BOND)=101.075 E(ANGL)=74.515 | | E(DIHE)=5.300 E(IMPR)=5.720 E(VDW )=39.388 E(ELEC)=123.884 | | E(HARM)=209.405 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5439.101 E(kin)=3744.307 temperature=309.625 | | Etotal =-9183.408 grad(E)=27.082 E(BOND)=1253.288 E(ANGL)=858.367 | | E(DIHE)=430.801 E(IMPR)=102.520 E(VDW )=999.141 E(ELEC)=-13740.278 | | E(HARM)=889.173 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=17.659 | | 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)=-5381.746 E(kin)=3655.737 temperature=302.301 | | Etotal =-9037.482 grad(E)=28.053 E(BOND)=1342.989 E(ANGL)=901.410 | | E(DIHE)=431.950 E(IMPR)=99.520 E(VDW )=982.576 E(ELEC)=-13739.710 | | E(HARM)=918.398 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=22.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.388 E(kin)=58.438 temperature=4.832 | | Etotal =65.681 grad(E)=0.659 E(BOND)=66.567 E(ANGL)=38.180 | | E(DIHE)=2.477 E(IMPR)=5.758 E(VDW )=20.773 E(ELEC)=59.849 | | E(HARM)=14.731 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=2.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5523.694 E(kin)=3553.918 temperature=293.881 | | Etotal =-9077.612 grad(E)=27.816 E(BOND)=1326.171 E(ANGL)=888.791 | | E(DIHE)=424.405 E(IMPR)=103.283 E(VDW )=1000.454 E(ELEC)=-13738.431 | | E(HARM)=894.247 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=21.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=478.419 E(kin)=182.655 temperature=15.104 | | Etotal =358.012 grad(E)=1.334 E(BOND)=94.150 E(ANGL)=67.690 | | E(DIHE)=6.449 E(IMPR)=6.128 E(VDW )=37.121 E(ELEC)=111.384 | | E(HARM)=182.034 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27769 -20.27074 4.62393 velocity [A/ps] : 0.01809 -0.01187 0.02423 ang. mom. [amu A/ps] : -76117.73314 -35010.39130 -86022.14888 kin. ener. [Kcal/mol] : 0.25580 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: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1537 atoms have been selected out of 4057 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27769 -20.27074 4.62393 velocity [A/ps] : 0.01924 -0.01661 0.01859 ang. mom. [amu A/ps] : 50989.34120 88857.56233 106025.36962 kin. ener. [Kcal/mol] : 0.24047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27769 -20.27074 4.62393 velocity [A/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)=-5233.985 E(kin)=4838.596 temperature=400.114 | | Etotal =-10072.581 grad(E)=26.654 E(BOND)=1253.288 E(ANGL)=858.367 | | E(DIHE)=430.801 E(IMPR)=102.520 E(VDW )=999.141 E(ELEC)=-13740.278 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=17.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2756.891 E(kin)=4681.253 temperature=387.103 | | Etotal =-7438.144 grad(E)=34.098 E(BOND)=1884.926 E(ANGL)=1155.527 | | E(DIHE)=436.142 E(IMPR)=114.789 E(VDW )=879.658 E(ELEC)=-13312.410 | | E(HARM)=1375.577 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=21.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3826.218 E(kin)=4430.375 temperature=366.357 | | Etotal =-8256.593 grad(E)=31.683 E(BOND)=1632.861 E(ANGL)=1073.251 | | E(DIHE)=432.344 E(IMPR)=106.203 E(VDW )=989.955 E(ELEC)=-13573.497 | | E(HARM)=1056.377 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=22.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=842.803 E(kin)=207.464 temperature=17.156 | | Etotal =759.133 grad(E)=1.737 E(BOND)=131.727 E(ANGL)=93.814 | | E(DIHE)=2.930 E(IMPR)=4.408 E(VDW )=80.837 E(ELEC)=193.497 | | E(HARM)=470.913 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2898.269 E(kin)=4877.131 temperature=403.300 | | Etotal =-7775.401 grad(E)=33.978 E(BOND)=1788.318 E(ANGL)=1214.726 | | E(DIHE)=417.389 E(IMPR)=108.075 E(VDW )=1066.304 E(ELEC)=-13619.263 | | E(HARM)=1213.313 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=30.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2825.738 E(kin)=4865.919 temperature=402.373 | | Etotal =-7691.657 grad(E)=33.478 E(BOND)=1783.975 E(ANGL)=1166.719 | | E(DIHE)=423.989 E(IMPR)=111.933 E(VDW )=957.847 E(ELEC)=-13395.561 | | E(HARM)=1233.431 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=23.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.115 E(kin)=82.427 temperature=6.816 | | Etotal =97.600 grad(E)=0.718 E(BOND)=91.200 E(ANGL)=53.110 | | E(DIHE)=5.322 E(IMPR)=3.092 E(VDW )=64.695 E(ELEC)=114.088 | | E(HARM)=43.796 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=5.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3325.978 E(kin)=4648.147 temperature=384.365 | | Etotal =-7974.125 grad(E)=32.581 E(BOND)=1708.418 E(ANGL)=1119.985 | | E(DIHE)=428.166 E(IMPR)=109.068 E(VDW )=973.901 E(ELEC)=-13484.529 | | E(HARM)=1144.904 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=22.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=779.234 E(kin)=268.965 temperature=22.241 | | Etotal =610.485 grad(E)=1.604 E(BOND)=136.175 E(ANGL)=89.414 | | E(DIHE)=5.992 E(IMPR)=4.765 E(VDW )=74.952 E(ELEC)=182.055 | | E(HARM)=345.941 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=4.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2872.827 E(kin)=4795.548 temperature=396.554 | | Etotal =-7668.374 grad(E)=33.282 E(BOND)=1699.911 E(ANGL)=1199.968 | | E(DIHE)=415.160 E(IMPR)=110.128 E(VDW )=958.334 E(ELEC)=-13295.305 | | E(HARM)=1211.020 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=23.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2910.174 E(kin)=4829.604 temperature=399.370 | | Etotal =-7739.779 grad(E)=33.317 E(BOND)=1760.125 E(ANGL)=1159.719 | | E(DIHE)=414.382 E(IMPR)=105.871 E(VDW )=1018.359 E(ELEC)=-13414.335 | | E(HARM)=1186.169 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=25.569 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.815 E(kin)=67.508 temperature=5.582 | | Etotal =69.781 grad(E)=0.615 E(BOND)=69.623 E(ANGL)=42.991 | | E(DIHE)=1.545 E(IMPR)=1.676 E(VDW )=41.610 E(ELEC)=78.384 | | E(HARM)=23.542 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3187.377 E(kin)=4708.633 temperature=389.367 | | Etotal =-7896.010 grad(E)=32.826 E(BOND)=1725.654 E(ANGL)=1133.230 | | E(DIHE)=423.572 E(IMPR)=108.002 E(VDW )=988.720 E(ELEC)=-13461.131 | | E(HARM)=1158.659 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=23.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=665.813 E(kin)=238.882 temperature=19.754 | | Etotal =512.141 grad(E)=1.400 E(BOND)=120.716 E(ANGL)=79.353 | | E(DIHE)=8.183 E(IMPR)=4.283 E(VDW )=69.004 E(ELEC)=158.868 | | E(HARM)=283.455 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=4.416 | | 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 368817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2892.893 E(kin)=4999.829 temperature=413.446 | | Etotal =-7892.722 grad(E)=32.447 E(BOND)=1660.988 E(ANGL)=1120.991 | | E(DIHE)=428.963 E(IMPR)=105.749 E(VDW )=964.713 E(ELEC)=-13304.388 | | E(HARM)=1110.036 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=18.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.703 E(kin)=4846.030 temperature=400.728 | | Etotal =-7699.732 grad(E)=33.318 E(BOND)=1750.700 E(ANGL)=1170.614 | | E(DIHE)=421.442 E(IMPR)=112.201 E(VDW )=943.287 E(ELEC)=-13340.115 | | E(HARM)=1215.433 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=21.941 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.323 E(kin)=58.202 temperature=4.813 | | Etotal =61.488 grad(E)=0.398 E(BOND)=70.548 E(ANGL)=39.521 | | E(DIHE)=3.514 E(IMPR)=3.540 E(VDW )=12.332 E(ELEC)=46.385 | | E(HARM)=34.279 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=2.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3103.958 E(kin)=4742.982 temperature=392.207 | | Etotal =-7846.940 grad(E)=32.949 E(BOND)=1731.915 E(ANGL)=1142.576 | | E(DIHE)=423.039 E(IMPR)=109.052 E(VDW )=977.362 E(ELEC)=-13430.877 | | E(HARM)=1172.853 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=23.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=594.494 E(kin)=217.221 temperature=17.962 | | Etotal =452.643 grad(E)=1.247 E(BOND)=110.865 E(ANGL)=73.315 | | E(DIHE)=7.359 E(IMPR)=4.494 E(VDW )=63.215 E(ELEC)=149.040 | | E(HARM)=247.302 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=4.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.28309 -20.27145 4.62147 velocity [A/ps] : -0.02066 0.02070 -0.01907 ang. mom. [amu A/ps] : -16325.65315 20790.48544 61736.20549 kin. ener. [Kcal/mol] : 0.29544 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: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1537 atoms have been selected out of 4057 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.28309 -20.27145 4.62147 velocity [A/ps] : 0.02341 -0.01470 0.07031 ang. mom. [amu A/ps] : 228690.44207 232694.84227-117657.30857 kin. ener. [Kcal/mol] : 1.38365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.28309 -20.27145 4.62147 velocity [A/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)=-3075.327 E(kin)=5927.431 temperature=490.152 | | Etotal =-9002.758 grad(E)=31.963 E(BOND)=1660.988 E(ANGL)=1120.991 | | E(DIHE)=428.963 E(IMPR)=105.749 E(VDW )=964.713 E(ELEC)=-13304.388 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=18.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-165.621 E(kin)=5903.410 temperature=488.165 | | Etotal =-6069.031 grad(E)=37.927 E(BOND)=2225.483 E(ANGL)=1483.006 | | E(DIHE)=421.006 E(IMPR)=116.160 E(VDW )=828.326 E(ELEC)=-12816.997 | | E(HARM)=1638.130 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=33.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1464.193 E(kin)=5568.580 temperature=460.478 | | Etotal =-7032.772 grad(E)=35.910 E(BOND)=1990.131 E(ANGL)=1348.996 | | E(DIHE)=426.467 E(IMPR)=112.687 E(VDW )=947.595 E(ELEC)=-13130.916 | | E(HARM)=1238.162 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=30.828 | | 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)=962.405 E(kin)=192.884 temperature=15.950 | | Etotal =877.394 grad(E)=1.661 E(BOND)=142.025 E(ANGL)=109.051 | | E(DIHE)=4.148 E(IMPR)=2.966 E(VDW )=94.932 E(ELEC)=209.866 | | E(HARM)=569.434 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 369150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-359.149 E(kin)=5995.167 temperature=495.753 | | Etotal =-6354.317 grad(E)=38.642 E(BOND)=2252.997 E(ANGL)=1529.230 | | E(DIHE)=425.780 E(IMPR)=116.447 E(VDW )=974.158 E(ELEC)=-13112.220 | | E(HARM)=1428.062 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=29.252 | | 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)=-235.900 E(kin)=6083.148 temperature=503.028 | | Etotal =-6319.049 grad(E)=37.976 E(BOND)=2181.343 E(ANGL)=1480.640 | | E(DIHE)=425.354 E(IMPR)=114.829 E(VDW )=908.824 E(ELEC)=-12917.525 | | E(HARM)=1456.385 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=27.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.897 E(kin)=84.636 temperature=6.999 | | Etotal =126.958 grad(E)=0.742 E(BOND)=69.067 E(ANGL)=51.081 | | E(DIHE)=3.704 E(IMPR)=3.195 E(VDW )=60.716 E(ELEC)=96.738 | | E(HARM)=59.462 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=3.679 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-850.047 E(kin)=5825.864 temperature=481.753 | | Etotal =-6675.911 grad(E)=36.943 E(BOND)=2085.737 E(ANGL)=1414.818 | | E(DIHE)=425.911 E(IMPR)=113.758 E(VDW )=928.210 E(ELEC)=-13024.221 | | E(HARM)=1347.273 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=29.121 | | 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)=919.022 E(kin)=297.286 temperature=24.583 | | Etotal =721.332 grad(E)=1.650 E(BOND)=147.007 E(ANGL)=107.626 | | E(DIHE)=3.971 E(IMPR)=3.263 E(VDW )=82.007 E(ELEC)=195.154 | | E(HARM)=419.286 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=4.628 | | 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 368873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-318.069 E(kin)=6077.271 temperature=502.542 | | Etotal =-6395.340 grad(E)=37.650 E(BOND)=2159.615 E(ANGL)=1399.821 | | E(DIHE)=441.390 E(IMPR)=112.761 E(VDW )=922.133 E(ELEC)=-12938.049 | | E(HARM)=1479.839 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=23.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-332.349 E(kin)=6039.984 temperature=499.459 | | Etotal =-6372.333 grad(E)=37.717 E(BOND)=2158.222 E(ANGL)=1442.079 | | E(DIHE)=429.166 E(IMPR)=110.125 E(VDW )=958.866 E(ELEC)=-12974.794 | | E(HARM)=1469.583 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=30.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.258 E(kin)=83.049 temperature=6.868 | | Etotal =84.984 grad(E)=0.818 E(BOND)=70.432 E(ANGL)=54.248 | | E(DIHE)=3.654 E(IMPR)=2.772 E(VDW )=21.072 E(ELEC)=53.441 | | E(HARM)=17.186 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-677.481 E(kin)=5897.237 temperature=487.655 | | Etotal =-6574.718 grad(E)=37.201 E(BOND)=2109.899 E(ANGL)=1423.905 | | E(DIHE)=426.996 E(IMPR)=112.547 E(VDW )=938.428 E(ELEC)=-13007.745 | | E(HARM)=1388.043 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=29.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=789.191 E(kin)=267.220 temperature=22.097 | | Etotal =608.085 grad(E)=1.474 E(BOND)=131.258 E(ANGL)=94.172 | | E(DIHE)=4.162 E(IMPR)=3.549 E(VDW )=69.572 E(ELEC)=163.966 | | E(HARM)=347.309 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=4.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-432.475 E(kin)=6157.950 temperature=509.214 | | Etotal =-6590.425 grad(E)=36.642 E(BOND)=2069.081 E(ANGL)=1461.746 | | E(DIHE)=441.385 E(IMPR)=116.945 E(VDW )=925.517 E(ELEC)=-13041.662 | | E(HARM)=1404.567 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=31.103 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-370.507 E(kin)=6067.499 temperature=501.734 | | Etotal =-6438.006 grad(E)=37.550 E(BOND)=2140.520 E(ANGL)=1448.193 | | E(DIHE)=438.384 E(IMPR)=117.062 E(VDW )=904.332 E(ELEC)=-12951.337 | | E(HARM)=1430.315 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=30.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.916 E(kin)=81.972 temperature=6.778 | | Etotal =97.021 grad(E)=0.730 E(BOND)=62.780 E(ANGL)=58.213 | | E(DIHE)=6.596 E(IMPR)=2.128 E(VDW )=18.181 E(ELEC)=51.324 | | E(HARM)=28.352 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=2.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-600.737 E(kin)=5939.803 temperature=491.175 | | Etotal =-6540.540 grad(E)=37.288 E(BOND)=2117.554 E(ANGL)=1429.977 | | E(DIHE)=429.843 E(IMPR)=113.676 E(VDW )=929.904 E(ELEC)=-12993.643 | | E(HARM)=1398.611 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=29.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=696.768 E(kin)=246.313 temperature=20.368 | | Etotal =532.149 grad(E)=1.336 E(BOND)=118.670 E(ANGL)=87.230 | | E(DIHE)=6.941 E(IMPR)=3.795 E(VDW )=62.696 E(ELEC)=146.351 | | E(HARM)=301.668 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : -0.07545 0.07246 0.01138 ang. mom. [amu A/ps] : -49608.44139 4994.78895-102381.21934 kin. ener. [Kcal/mol] : 2.68440 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: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4057 SELRPN: 0 atoms have been selected out of 4057 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : -0.01875 -0.03010 0.02232 ang. mom. [amu A/ps] : -34941.65657 79314.58093-245326.39595 kin. ener. [Kcal/mol] : 0.42571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 8830 exclusions, 2702 interactions(1-4) and 6128 GB exclusions NBONDS: found 368702 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)=-1039.192 E(kin)=6073.030 temperature=502.192 | | Etotal =-7112.222 grad(E)=36.200 E(BOND)=2069.081 E(ANGL)=1461.746 | | E(DIHE)=1324.156 E(IMPR)=116.945 E(VDW )=925.517 E(ELEC)=-13041.662 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=31.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 368466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-858.557 E(kin)=6072.867 temperature=502.178 | | Etotal =-6931.424 grad(E)=36.658 E(BOND)=1998.996 E(ANGL)=1585.405 | | E(DIHE)=1112.427 E(IMPR)=137.613 E(VDW )=678.801 E(ELEC)=-12492.942 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=42.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-929.897 E(kin)=6024.991 temperature=498.219 | | Etotal =-6954.888 grad(E)=36.316 E(BOND)=2053.528 E(ANGL)=1488.884 | | E(DIHE)=1191.714 E(IMPR)=130.765 E(VDW )=832.587 E(ELEC)=-12694.025 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=36.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.772 E(kin)=59.179 temperature=4.894 | | Etotal =99.091 grad(E)=0.263 E(BOND)=51.644 E(ANGL)=43.878 | | E(DIHE)=58.290 E(IMPR)=8.224 E(VDW )=115.943 E(ELEC)=209.813 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=3.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 368446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 368819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 369936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1033.442 E(kin)=6050.933 temperature=500.364 | | Etotal =-7084.374 grad(E)=36.484 E(BOND)=1978.604 E(ANGL)=1554.310 | | E(DIHE)=1056.624 E(IMPR)=132.484 E(VDW )=581.082 E(ELEC)=-12438.077 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=42.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-974.421 E(kin)=6068.098 temperature=501.784 | | Etotal =-7042.519 grad(E)=36.231 E(BOND)=2028.259 E(ANGL)=1516.039 | | E(DIHE)=1077.118 E(IMPR)=130.040 E(VDW )=618.632 E(ELEC)=-12462.198 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=44.048 | | 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)=48.815 E(kin)=46.722 temperature=3.864 | | Etotal =58.123 grad(E)=0.344 E(BOND)=53.040 E(ANGL)=23.986 | | E(DIHE)=13.571 E(IMPR)=3.061 E(VDW )=33.565 E(ELEC)=34.965 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-952.159 E(kin)=6046.545 temperature=500.002 | | Etotal =-6998.704 grad(E)=36.274 E(BOND)=2040.893 E(ANGL)=1502.461 | | E(DIHE)=1134.416 E(IMPR)=130.403 E(VDW )=725.609 E(ELEC)=-12578.111 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=40.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=76.799 E(kin)=57.508 temperature=4.755 | | Etotal =92.296 grad(E)=0.309 E(BOND)=53.850 E(ANGL)=37.877 | | E(DIHE)=71.232 E(IMPR)=6.216 E(VDW )=136.853 E(ELEC)=189.890 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=5.456 | | 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 370431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 371016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 371625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 372185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1077.294 E(kin)=6041.854 temperature=499.614 | | Etotal =-7119.148 grad(E)=36.906 E(BOND)=1980.917 E(ANGL)=1605.008 | | E(DIHE)=1004.824 E(IMPR)=133.783 E(VDW )=684.330 E(ELEC)=-12582.710 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=50.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1053.414 E(kin)=6053.282 temperature=500.559 | | Etotal =-7106.696 grad(E)=36.149 E(BOND)=2018.127 E(ANGL)=1542.616 | | E(DIHE)=1036.552 E(IMPR)=128.278 E(VDW )=598.084 E(ELEC)=-12482.493 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=47.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.296 E(kin)=53.427 temperature=4.418 | | Etotal =56.585 grad(E)=0.451 E(BOND)=48.683 E(ANGL)=34.678 | | E(DIHE)=14.847 E(IMPR)=4.097 E(VDW )=47.445 E(ELEC)=61.526 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=4.797 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-985.911 E(kin)=6048.791 temperature=500.187 | | Etotal =-7034.701 grad(E)=36.232 E(BOND)=2033.305 E(ANGL)=1515.846 | | E(DIHE)=1101.795 E(IMPR)=129.694 E(VDW )=683.101 E(ELEC)=-12546.239 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=42.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=79.436 E(kin)=56.270 temperature=4.653 | | Etotal =96.633 grad(E)=0.367 E(BOND)=53.276 E(ANGL)=41.420 | | E(DIHE)=74.730 E(IMPR)=5.688 E(VDW )=129.808 E(ELEC)=165.325 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 372869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 373771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 374423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 375986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1255.531 E(kin)=5992.070 temperature=495.497 | | Etotal =-7247.601 grad(E)=36.261 E(BOND)=1992.581 E(ANGL)=1547.750 | | E(DIHE)=979.074 E(IMPR)=141.019 E(VDW )=704.804 E(ELEC)=-12668.773 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=50.524 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1191.175 E(kin)=6066.420 temperature=501.645 | | Etotal =-7257.596 grad(E)=35.939 E(BOND)=2009.627 E(ANGL)=1543.881 | | E(DIHE)=989.427 E(IMPR)=125.189 E(VDW )=705.071 E(ELEC)=-12682.261 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=45.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.487 E(kin)=57.924 temperature=4.790 | | Etotal =77.539 grad(E)=0.544 E(BOND)=52.013 E(ANGL)=43.308 | | E(DIHE)=11.974 E(IMPR)=9.299 E(VDW )=13.632 E(ELEC)=34.445 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1037.227 E(kin)=6053.198 temperature=500.552 | | Etotal =-7090.425 grad(E)=36.159 E(BOND)=2027.385 E(ANGL)=1522.855 | | E(DIHE)=1073.703 E(IMPR)=128.568 E(VDW )=688.593 E(ELEC)=-12580.244 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=43.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.137 E(kin)=57.200 temperature=4.730 | | Etotal =133.499 grad(E)=0.437 E(BOND)=53.947 E(ANGL)=43.623 | | E(DIHE)=81.189 E(IMPR)=7.049 E(VDW )=113.025 E(ELEC)=155.772 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=5.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 376648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 377638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 378373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1302.595 E(kin)=6037.593 temperature=499.261 | | Etotal =-7340.188 grad(E)=35.645 E(BOND)=1990.704 E(ANGL)=1534.660 | | E(DIHE)=996.260 E(IMPR)=139.867 E(VDW )=672.174 E(ELEC)=-12719.357 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=39.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1257.669 E(kin)=6052.448 temperature=500.490 | | Etotal =-7310.117 grad(E)=35.920 E(BOND)=1999.660 E(ANGL)=1548.962 | | E(DIHE)=982.322 E(IMPR)=140.898 E(VDW )=742.549 E(ELEC)=-12771.611 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=41.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.882 E(kin)=38.042 temperature=3.146 | | Etotal =42.657 grad(E)=0.290 E(BOND)=38.513 E(ANGL)=33.363 | | E(DIHE)=13.367 E(IMPR)=6.944 E(VDW )=42.801 E(ELEC)=66.245 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=4.174 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1081.315 E(kin)=6053.048 temperature=500.539 | | Etotal =-7134.363 grad(E)=36.111 E(BOND)=2021.840 E(ANGL)=1528.076 | | E(DIHE)=1055.426 E(IMPR)=131.034 E(VDW )=699.385 E(ELEC)=-12618.518 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=42.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=136.489 E(kin)=53.916 temperature=4.458 | | Etotal =149.478 grad(E)=0.423 E(BOND)=52.420 E(ANGL)=43.059 | | E(DIHE)=81.518 E(IMPR)=8.586 E(VDW )=105.128 E(ELEC)=161.707 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=5.655 | | 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 380566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1387.865 E(kin)=6087.074 temperature=503.353 | | Etotal =-7474.940 grad(E)=35.994 E(BOND)=2022.753 E(ANGL)=1496.826 | | E(DIHE)=1007.007 E(IMPR)=132.848 E(VDW )=698.914 E(ELEC)=-12874.016 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=36.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1355.643 E(kin)=6059.006 temperature=501.032 | | Etotal =-7414.649 grad(E)=35.810 E(BOND)=1985.466 E(ANGL)=1515.791 | | E(DIHE)=1002.113 E(IMPR)=142.281 E(VDW )=672.589 E(ELEC)=-12775.402 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=36.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.891 E(kin)=48.981 temperature=4.050 | | Etotal =61.778 grad(E)=0.526 E(BOND)=37.781 E(ANGL)=40.913 | | E(DIHE)=9.081 E(IMPR)=9.996 E(VDW )=25.316 E(ELEC)=31.719 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=4.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1127.037 E(kin)=6054.041 temperature=500.621 | | Etotal =-7181.078 grad(E)=36.061 E(BOND)=2015.778 E(ANGL)=1526.029 | | E(DIHE)=1046.541 E(IMPR)=132.908 E(VDW )=694.919 E(ELEC)=-12644.665 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=41.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=161.913 E(kin)=53.172 temperature=4.397 | | Etotal =173.687 grad(E)=0.456 E(BOND)=52.072 E(ANGL)=42.953 | | E(DIHE)=77.111 E(IMPR)=9.780 E(VDW )=97.038 E(ELEC)=159.302 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=5.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 385122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1497.220 E(kin)=6127.636 temperature=506.707 | | Etotal =-7624.856 grad(E)=34.964 E(BOND)=1931.328 E(ANGL)=1477.556 | | E(DIHE)=953.851 E(IMPR)=154.861 E(VDW )=612.900 E(ELEC)=-12826.467 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=62.359 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1468.774 E(kin)=6059.541 temperature=501.076 | | Etotal =-7528.315 grad(E)=35.617 E(BOND)=1963.000 E(ANGL)=1533.780 | | E(DIHE)=982.531 E(IMPR)=144.866 E(VDW )=681.468 E(ELEC)=-12884.073 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=44.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.939 E(kin)=49.755 temperature=4.114 | | Etotal =52.434 grad(E)=0.370 E(BOND)=31.201 E(ANGL)=37.288 | | E(DIHE)=11.097 E(IMPR)=5.892 E(VDW )=46.492 E(ELEC)=54.214 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=13.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1175.856 E(kin)=6054.827 temperature=500.686 | | Etotal =-7230.683 grad(E)=35.998 E(BOND)=2008.238 E(ANGL)=1527.136 | | E(DIHE)=1037.397 E(IMPR)=134.617 E(VDW )=692.997 E(ELEC)=-12678.866 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=42.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=192.137 E(kin)=52.733 temperature=4.361 | | Etotal =202.520 grad(E)=0.471 E(BOND)=52.956 E(ANGL)=42.278 | | E(DIHE)=74.940 E(IMPR)=10.220 E(VDW )=91.663 E(ELEC)=170.850 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1515.857 E(kin)=6090.460 temperature=503.633 | | Etotal =-7606.316 grad(E)=35.123 E(BOND)=1911.741 E(ANGL)=1567.926 | | E(DIHE)=969.760 E(IMPR)=160.029 E(VDW )=645.371 E(ELEC)=-12915.083 | | E(HARM)=0.000 E(CDIH)=9.464 E(NCS )=0.000 E(NOE )=44.475 | | 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)=-1532.929 E(kin)=6047.840 temperature=500.109 | | Etotal =-7580.769 grad(E)=35.506 E(BOND)=1949.590 E(ANGL)=1522.610 | | E(DIHE)=962.977 E(IMPR)=150.293 E(VDW )=619.038 E(ELEC)=-12838.270 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=45.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.286 E(kin)=43.908 temperature=3.631 | | Etotal =48.265 grad(E)=0.397 E(BOND)=34.750 E(ANGL)=43.172 | | E(DIHE)=6.304 E(IMPR)=5.737 E(VDW )=42.105 E(ELEC)=39.316 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=5.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1220.490 E(kin)=6053.953 temperature=500.614 | | Etotal =-7274.444 grad(E)=35.936 E(BOND)=2000.907 E(ANGL)=1526.570 | | E(DIHE)=1028.094 E(IMPR)=136.576 E(VDW )=683.752 E(ELEC)=-12698.792 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=42.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=215.210 E(kin)=51.764 temperature=4.280 | | Etotal =222.674 grad(E)=0.490 E(BOND)=54.598 E(ANGL)=42.417 | | E(DIHE)=74.328 E(IMPR)=11.063 E(VDW )=90.398 E(ELEC)=168.860 | | E(HARM)=0.000 E(CDIH)=2.933 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 394287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1614.895 E(kin)=6084.285 temperature=503.122 | | Etotal =-7699.180 grad(E)=35.062 E(BOND)=1964.277 E(ANGL)=1495.485 | | E(DIHE)=979.233 E(IMPR)=143.546 E(VDW )=710.879 E(ELEC)=-13037.667 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=39.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1589.973 E(kin)=6059.066 temperature=501.037 | | Etotal =-7649.039 grad(E)=35.422 E(BOND)=1943.165 E(ANGL)=1518.884 | | E(DIHE)=980.976 E(IMPR)=147.001 E(VDW )=639.316 E(ELEC)=-12924.928 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=40.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.619 E(kin)=47.294 temperature=3.911 | | Etotal =53.660 grad(E)=0.446 E(BOND)=46.962 E(ANGL)=39.034 | | E(DIHE)=3.337 E(IMPR)=5.265 E(VDW )=47.959 E(ELEC)=55.024 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=4.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1261.544 E(kin)=6054.521 temperature=500.661 | | Etotal =-7316.065 grad(E)=35.879 E(BOND)=1994.491 E(ANGL)=1525.716 | | E(DIHE)=1022.859 E(IMPR)=137.735 E(VDW )=678.815 E(ELEC)=-12723.918 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=42.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=234.097 E(kin)=51.311 temperature=4.243 | | Etotal =241.357 grad(E)=0.512 E(BOND)=56.781 E(ANGL)=42.124 | | E(DIHE)=71.634 E(IMPR)=11.073 E(VDW )=87.832 E(ELEC)=175.307 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 399136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1709.304 E(kin)=6074.561 temperature=502.318 | | Etotal =-7783.865 grad(E)=35.425 E(BOND)=1948.086 E(ANGL)=1474.418 | | E(DIHE)=971.137 E(IMPR)=129.928 E(VDW )=673.737 E(ELEC)=-13036.230 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=53.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1676.752 E(kin)=6058.957 temperature=501.028 | | Etotal =-7735.709 grad(E)=35.365 E(BOND)=1940.544 E(ANGL)=1480.812 | | E(DIHE)=981.332 E(IMPR)=142.447 E(VDW )=676.257 E(ELEC)=-13009.481 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=46.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.308 E(kin)=43.635 temperature=3.608 | | Etotal =62.002 grad(E)=0.401 E(BOND)=38.968 E(ANGL)=36.106 | | E(DIHE)=11.113 E(IMPR)=9.858 E(VDW )=20.125 E(ELEC)=20.475 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1303.065 E(kin)=6054.965 temperature=500.698 | | Etotal =-7358.030 grad(E)=35.828 E(BOND)=1989.097 E(ANGL)=1521.226 | | E(DIHE)=1018.706 E(IMPR)=138.206 E(VDW )=678.559 E(ELEC)=-12752.474 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=42.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=255.089 E(kin)=50.614 temperature=4.185 | | Etotal =262.033 grad(E)=0.525 E(BOND)=57.580 E(ANGL)=43.690 | | E(DIHE)=69.179 E(IMPR)=11.048 E(VDW )=83.571 E(ELEC)=187.190 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=7.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 403422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1735.654 E(kin)=6062.108 temperature=501.289 | | Etotal =-7797.762 grad(E)=35.121 E(BOND)=1941.991 E(ANGL)=1498.636 | | E(DIHE)=973.421 E(IMPR)=124.432 E(VDW )=740.248 E(ELEC)=-13133.764 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=50.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1743.968 E(kin)=6049.585 temperature=500.253 | | Etotal =-7793.553 grad(E)=35.202 E(BOND)=1931.602 E(ANGL)=1477.101 | | E(DIHE)=974.363 E(IMPR)=127.448 E(VDW )=700.699 E(ELEC)=-13056.279 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=45.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.168 E(kin)=42.096 temperature=3.481 | | Etotal =42.317 grad(E)=0.269 E(BOND)=43.975 E(ANGL)=30.982 | | E(DIHE)=13.664 E(IMPR)=4.919 E(VDW )=26.426 E(ELEC)=44.702 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=4.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1343.147 E(kin)=6054.476 temperature=500.657 | | Etotal =-7397.623 grad(E)=35.771 E(BOND)=1983.870 E(ANGL)=1517.214 | | E(DIHE)=1014.675 E(IMPR)=137.228 E(VDW )=680.572 E(ELEC)=-12780.093 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=42.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=274.318 E(kin)=49.923 temperature=4.128 | | Etotal =279.747 grad(E)=0.538 E(BOND)=58.848 E(ANGL)=44.536 | | E(DIHE)=67.307 E(IMPR)=11.078 E(VDW )=80.331 E(ELEC)=199.159 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 409972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1902.027 E(kin)=6063.912 temperature=501.438 | | Etotal =-7965.939 grad(E)=34.667 E(BOND)=1837.534 E(ANGL)=1499.926 | | E(DIHE)=992.843 E(IMPR)=128.118 E(VDW )=684.710 E(ELEC)=-13155.898 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=44.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.742 E(kin)=6066.278 temperature=501.633 | | Etotal =-7905.020 grad(E)=35.020 E(BOND)=1923.287 E(ANGL)=1488.550 | | E(DIHE)=979.082 E(IMPR)=138.304 E(VDW )=683.746 E(ELEC)=-13165.819 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=43.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.929 E(kin)=38.621 temperature=3.194 | | Etotal =49.534 grad(E)=0.268 E(BOND)=43.756 E(ANGL)=33.982 | | E(DIHE)=8.713 E(IMPR)=6.432 E(VDW )=28.023 E(ELEC)=30.828 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=6.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1384.446 E(kin)=6055.459 temperature=500.739 | | Etotal =-7439.906 grad(E)=35.708 E(BOND)=1978.821 E(ANGL)=1514.826 | | E(DIHE)=1011.709 E(IMPR)=137.317 E(VDW )=680.836 E(ELEC)=-12812.237 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=43.004 | | 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 600 steps ----------------------- | E(kin)+E(total)=296.496 E(kin)=49.189 temperature=4.068 | | Etotal =302.668 grad(E)=0.561 E(BOND)=60.120 E(ANGL)=44.465 | | E(DIHE)=65.236 E(IMPR)=10.772 E(VDW )=77.341 E(ELEC)=218.640 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=6.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 414533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1836.951 E(kin)=6034.785 temperature=499.029 | | Etotal =-7871.736 grad(E)=35.458 E(BOND)=1914.655 E(ANGL)=1561.287 | | E(DIHE)=976.796 E(IMPR)=143.546 E(VDW )=674.950 E(ELEC)=-13190.189 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=44.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.267 E(kin)=6039.132 temperature=499.389 | | Etotal =-7909.399 grad(E)=35.005 E(BOND)=1924.814 E(ANGL)=1503.483 | | E(DIHE)=978.534 E(IMPR)=141.764 E(VDW )=686.681 E(ELEC)=-13189.964 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=39.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.191 E(kin)=33.922 temperature=2.805 | | Etotal =36.735 grad(E)=0.308 E(BOND)=39.857 E(ANGL)=39.034 | | E(DIHE)=7.939 E(IMPR)=7.976 E(VDW )=17.165 E(ELEC)=56.386 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=2.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1421.817 E(kin)=6054.203 temperature=500.635 | | Etotal =-7476.021 grad(E)=35.654 E(BOND)=1974.667 E(ANGL)=1513.953 | | E(DIHE)=1009.157 E(IMPR)=137.660 E(VDW )=681.286 E(ELEC)=-12841.292 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=42.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=312.929 E(kin)=48.383 temperature=4.001 | | Etotal =316.727 grad(E)=0.577 E(BOND)=60.545 E(ANGL)=44.175 | | E(DIHE)=63.336 E(IMPR)=10.649 E(VDW )=74.475 E(ELEC)=233.457 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 419366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1849.777 E(kin)=6061.992 temperature=501.279 | | Etotal =-7911.769 grad(E)=35.333 E(BOND)=1883.163 E(ANGL)=1525.817 | | E(DIHE)=947.558 E(IMPR)=160.058 E(VDW )=698.530 E(ELEC)=-13170.110 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=37.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.176 E(kin)=6049.604 temperature=500.255 | | Etotal =-7940.781 grad(E)=35.037 E(BOND)=1908.139 E(ANGL)=1500.573 | | E(DIHE)=966.712 E(IMPR)=144.112 E(VDW )=647.867 E(ELEC)=-13150.979 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=38.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.745 E(kin)=55.498 temperature=4.589 | | Etotal =62.189 grad(E)=0.269 E(BOND)=49.264 E(ANGL)=35.438 | | E(DIHE)=8.039 E(IMPR)=9.637 E(VDW )=21.539 E(ELEC)=52.686 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1455.343 E(kin)=6053.875 temperature=500.608 | | Etotal =-7509.218 grad(E)=35.610 E(BOND)=1969.915 E(ANGL)=1512.998 | | E(DIHE)=1006.125 E(IMPR)=138.120 E(VDW )=678.899 E(ELEC)=-12863.413 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=42.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=325.054 E(kin)=48.940 temperature=4.047 | | Etotal =328.259 grad(E)=0.582 E(BOND)=62.215 E(ANGL)=43.745 | | E(DIHE)=62.040 E(IMPR)=10.710 E(VDW )=72.509 E(ELEC)=239.099 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 422630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1761.290 E(kin)=6045.995 temperature=499.956 | | Etotal =-7807.285 grad(E)=35.279 E(BOND)=1852.157 E(ANGL)=1538.789 | | E(DIHE)=952.626 E(IMPR)=159.778 E(VDW )=587.671 E(ELEC)=-12933.260 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=32.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.692 E(kin)=6034.228 temperature=498.983 | | Etotal =-7866.920 grad(E)=35.138 E(BOND)=1915.167 E(ANGL)=1517.051 | | E(DIHE)=946.216 E(IMPR)=156.500 E(VDW )=616.599 E(ELEC)=-13065.991 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=43.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.170 E(kin)=39.978 temperature=3.306 | | Etotal =56.017 grad(E)=0.340 E(BOND)=60.937 E(ANGL)=33.111 | | E(DIHE)=4.202 E(IMPR)=3.979 E(VDW )=38.364 E(ELEC)=59.022 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=5.979 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1480.500 E(kin)=6052.565 temperature=500.499 | | Etotal =-7533.065 grad(E)=35.579 E(BOND)=1966.265 E(ANGL)=1513.268 | | E(DIHE)=1002.131 E(IMPR)=139.346 E(VDW )=674.745 E(ELEC)=-12876.918 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=42.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=327.947 E(kin)=48.642 temperature=4.022 | | Etotal =329.759 grad(E)=0.581 E(BOND)=63.614 E(ANGL)=43.129 | | E(DIHE)=61.781 E(IMPR)=11.364 E(VDW )=72.434 E(ELEC)=236.945 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=6.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 426111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1878.044 E(kin)=5982.501 temperature=494.706 | | Etotal =-7860.545 grad(E)=35.597 E(BOND)=1927.013 E(ANGL)=1557.310 | | E(DIHE)=935.887 E(IMPR)=147.800 E(VDW )=613.372 E(ELEC)=-13071.829 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=25.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1789.273 E(kin)=6060.947 temperature=501.193 | | Etotal =-7850.220 grad(E)=35.249 E(BOND)=1922.185 E(ANGL)=1534.277 | | E(DIHE)=948.912 E(IMPR)=149.201 E(VDW )=574.297 E(ELEC)=-13023.299 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=40.084 | | 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)=45.094 E(kin)=52.481 temperature=4.340 | | Etotal =71.376 grad(E)=0.282 E(BOND)=57.743 E(ANGL)=36.027 | | E(DIHE)=7.617 E(IMPR)=5.450 E(VDW )=35.396 E(ELEC)=78.432 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=7.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1499.798 E(kin)=6053.089 temperature=500.543 | | Etotal =-7552.887 grad(E)=35.558 E(BOND)=1963.510 E(ANGL)=1514.581 | | E(DIHE)=998.805 E(IMPR)=139.962 E(VDW )=668.467 E(ELEC)=-12886.067 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=42.381 | | 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 800 steps ----------------------- | E(kin)+E(total)=326.406 E(kin)=48.932 temperature=4.046 | | Etotal =328.872 grad(E)=0.573 E(BOND)=64.157 E(ANGL)=43.022 | | E(DIHE)=61.220 E(IMPR)=11.341 E(VDW )=74.755 E(ELEC)=232.968 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=6.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 428503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1921.212 E(kin)=6057.197 temperature=500.882 | | Etotal =-7978.410 grad(E)=35.182 E(BOND)=1889.215 E(ANGL)=1508.045 | | E(DIHE)=961.203 E(IMPR)=148.437 E(VDW )=599.610 E(ELEC)=-13124.117 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=36.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.563 E(kin)=6052.558 temperature=500.499 | | Etotal =-7945.121 grad(E)=35.109 E(BOND)=1909.129 E(ANGL)=1511.702 | | E(DIHE)=956.297 E(IMPR)=150.646 E(VDW )=564.735 E(ELEC)=-13084.408 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=43.004 | | 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)=33.952 E(kin)=42.026 temperature=3.475 | | Etotal =51.359 grad(E)=0.197 E(BOND)=55.451 E(ANGL)=39.660 | | E(DIHE)=7.576 E(IMPR)=3.984 E(VDW )=32.672 E(ELEC)=39.409 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=7.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1522.902 E(kin)=6053.058 temperature=500.540 | | Etotal =-7575.959 grad(E)=35.532 E(BOND)=1960.311 E(ANGL)=1514.411 | | E(DIHE)=996.305 E(IMPR)=140.590 E(VDW )=662.366 E(ELEC)=-12897.734 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=42.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=329.973 E(kin)=48.554 temperature=4.015 | | Etotal =332.366 grad(E)=0.568 E(BOND)=64.950 E(ANGL)=42.837 | | E(DIHE)=60.257 E(IMPR)=11.327 E(VDW )=76.929 E(ELEC)=230.978 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=6.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 430661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 431727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1992.559 E(kin)=6086.312 temperature=503.290 | | Etotal =-8078.871 grad(E)=34.861 E(BOND)=1831.739 E(ANGL)=1495.024 | | E(DIHE)=958.527 E(IMPR)=143.931 E(VDW )=510.696 E(ELEC)=-13057.923 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=33.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1955.412 E(kin)=6055.767 temperature=500.764 | | Etotal =-8011.179 grad(E)=35.033 E(BOND)=1909.586 E(ANGL)=1480.611 | | E(DIHE)=966.845 E(IMPR)=137.684 E(VDW )=586.073 E(ELEC)=-13137.816 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=41.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.250 E(kin)=37.748 temperature=3.121 | | Etotal =43.735 grad(E)=0.252 E(BOND)=58.037 E(ANGL)=25.215 | | E(DIHE)=10.525 E(IMPR)=5.184 E(VDW )=33.699 E(ELEC)=53.242 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1546.930 E(kin)=6053.208 temperature=500.553 | | Etotal =-7600.138 grad(E)=35.504 E(BOND)=1957.493 E(ANGL)=1512.534 | | E(DIHE)=994.668 E(IMPR)=140.429 E(VDW )=658.127 E(ELEC)=-12911.072 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=42.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=335.680 E(kin)=48.021 temperature=3.971 | | Etotal =338.193 grad(E)=0.567 E(BOND)=65.622 E(ANGL)=42.759 | | E(DIHE)=58.999 E(IMPR)=11.095 E(VDW )=77.187 E(ELEC)=231.449 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 433400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1948.442 E(kin)=6102.914 temperature=504.663 | | Etotal =-8051.356 grad(E)=35.213 E(BOND)=1852.174 E(ANGL)=1453.053 | | E(DIHE)=950.554 E(IMPR)=138.130 E(VDW )=467.950 E(ELEC)=-12954.684 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=34.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1944.783 E(kin)=6042.072 temperature=499.632 | | Etotal =-7986.855 grad(E)=35.132 E(BOND)=1911.556 E(ANGL)=1495.675 | | E(DIHE)=945.971 E(IMPR)=140.909 E(VDW )=535.093 E(ELEC)=-13065.716 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=44.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.945 E(kin)=40.116 temperature=3.317 | | Etotal =48.628 grad(E)=0.265 E(BOND)=51.281 E(ANGL)=30.903 | | E(DIHE)=5.909 E(IMPR)=5.969 E(VDW )=52.315 E(ELEC)=83.439 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=5.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1567.870 E(kin)=6052.622 temperature=500.504 | | Etotal =-7620.492 grad(E)=35.484 E(BOND)=1955.075 E(ANGL)=1511.646 | | E(DIHE)=992.105 E(IMPR)=140.454 E(VDW )=651.652 E(ELEC)=-12919.211 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=42.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=338.696 E(kin)=47.703 temperature=3.945 | | Etotal =340.494 grad(E)=0.561 E(BOND)=65.752 E(ANGL)=42.385 | | E(DIHE)=58.461 E(IMPR)=10.886 E(VDW )=80.889 E(ELEC)=228.709 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=6.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 436208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1820.426 E(kin)=6065.056 temperature=501.532 | | Etotal =-7885.483 grad(E)=35.498 E(BOND)=1858.732 E(ANGL)=1588.489 | | E(DIHE)=957.054 E(IMPR)=122.270 E(VDW )=553.327 E(ELEC)=-13004.997 | | E(HARM)=0.000 E(CDIH)=0.132 E(NCS )=0.000 E(NOE )=39.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.665 E(kin)=6029.790 temperature=498.616 | | Etotal =-7975.455 grad(E)=35.116 E(BOND)=1911.026 E(ANGL)=1498.463 | | E(DIHE)=956.842 E(IMPR)=132.518 E(VDW )=512.608 E(ELEC)=-13030.551 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=39.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.022 E(kin)=48.298 temperature=3.994 | | Etotal =88.752 grad(E)=0.335 E(BOND)=46.089 E(ANGL)=50.640 | | E(DIHE)=7.886 E(IMPR)=6.082 E(VDW )=65.985 E(ELEC)=40.580 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.573 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1586.759 E(kin)=6051.481 temperature=500.410 | | Etotal =-7638.240 grad(E)=35.466 E(BOND)=1952.873 E(ANGL)=1510.987 | | E(DIHE)=990.342 E(IMPR)=140.057 E(VDW )=644.699 E(ELEC)=-12924.778 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=42.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=340.554 E(kin)=47.991 temperature=3.969 | | Etotal =341.348 grad(E)=0.558 E(BOND)=65.616 E(ANGL)=42.932 | | E(DIHE)=57.524 E(IMPR)=10.836 E(VDW )=85.743 E(ELEC)=224.419 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=6.692 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 438692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1919.959 E(kin)=5975.334 temperature=494.113 | | Etotal =-7895.293 grad(E)=35.670 E(BOND)=1918.155 E(ANGL)=1533.539 | | E(DIHE)=948.320 E(IMPR)=138.666 E(VDW )=485.359 E(ELEC)=-12973.616 | | E(HARM)=0.000 E(CDIH)=11.729 E(NCS )=0.000 E(NOE )=42.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1910.832 E(kin)=6057.348 temperature=500.895 | | Etotal =-7968.180 grad(E)=35.221 E(BOND)=1913.950 E(ANGL)=1530.922 | | E(DIHE)=952.938 E(IMPR)=128.718 E(VDW )=490.069 E(ELEC)=-13028.515 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=39.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.413 E(kin)=41.349 temperature=3.419 | | Etotal =49.093 grad(E)=0.279 E(BOND)=46.197 E(ANGL)=42.427 | | E(DIHE)=6.187 E(IMPR)=3.386 E(VDW )=18.172 E(ELEC)=48.396 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=4.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1602.191 E(kin)=6051.760 temperature=500.433 | | Etotal =-7653.951 grad(E)=35.454 E(BOND)=1951.019 E(ANGL)=1511.936 | | E(DIHE)=988.561 E(IMPR)=139.517 E(VDW )=637.336 E(ELEC)=-12929.718 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=42.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=339.568 E(kin)=47.712 temperature=3.945 | | Etotal =340.619 grad(E)=0.550 E(BOND)=65.351 E(ANGL)=43.118 | | E(DIHE)=56.716 E(IMPR)=10.873 E(VDW )=90.011 E(ELEC)=220.375 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2015.577 E(kin)=6000.823 temperature=496.221 | | Etotal =-8016.400 grad(E)=35.099 E(BOND)=1887.884 E(ANGL)=1514.534 | | E(DIHE)=946.835 E(IMPR)=133.332 E(VDW )=523.011 E(ELEC)=-13079.250 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=53.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1993.774 E(kin)=6057.619 temperature=500.917 | | Etotal =-8051.393 grad(E)=35.107 E(BOND)=1902.816 E(ANGL)=1509.551 | | E(DIHE)=943.185 E(IMPR)=138.103 E(VDW )=462.860 E(ELEC)=-13058.607 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=47.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.574 E(kin)=42.006 temperature=3.474 | | Etotal =54.969 grad(E)=0.293 E(BOND)=52.722 E(ANGL)=34.445 | | E(DIHE)=4.906 E(IMPR)=4.404 E(VDW )=23.982 E(ELEC)=48.007 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=2.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1619.991 E(kin)=6052.026 temperature=500.455 | | Etotal =-7672.017 grad(E)=35.438 E(BOND)=1948.828 E(ANGL)=1511.828 | | E(DIHE)=986.498 E(IMPR)=139.453 E(VDW )=629.405 E(ELEC)=-12935.577 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=42.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=341.798 E(kin)=47.484 temperature=3.927 | | Etotal =343.131 grad(E)=0.546 E(BOND)=65.604 E(ANGL)=42.764 | | E(DIHE)=56.222 E(IMPR)=10.668 E(VDW )=95.292 E(ELEC)=217.217 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=6.587 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 443184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2067.687 E(kin)=6072.614 temperature=502.157 | | Etotal =-8140.301 grad(E)=35.129 E(BOND)=1922.772 E(ANGL)=1519.714 | | E(DIHE)=972.497 E(IMPR)=130.913 E(VDW )=511.802 E(ELEC)=-13241.437 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=40.966 | | 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)=-1974.931 E(kin)=6055.903 temperature=500.775 | | Etotal =-8030.834 grad(E)=35.154 E(BOND)=1913.929 E(ANGL)=1527.757 | | E(DIHE)=958.883 E(IMPR)=133.004 E(VDW )=574.083 E(ELEC)=-13191.087 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=48.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.054 E(kin)=48.978 temperature=4.050 | | Etotal =71.145 grad(E)=0.249 E(BOND)=44.674 E(ANGL)=27.799 | | E(DIHE)=8.617 E(IMPR)=2.620 E(VDW )=41.388 E(ELEC)=46.301 | | E(HARM)=0.000 E(CDIH)=3.436 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1635.423 E(kin)=6052.195 temperature=500.469 | | Etotal =-7687.618 grad(E)=35.426 E(BOND)=1947.311 E(ANGL)=1512.521 | | E(DIHE)=985.297 E(IMPR)=139.173 E(VDW )=627.000 E(ELEC)=-12946.686 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=42.663 | | 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 1150 steps ----------------------- | E(kin)+E(total)=342.161 E(kin)=47.556 temperature=3.933 | | Etotal =343.794 grad(E)=0.540 E(BOND)=65.224 E(ANGL)=42.349 | | E(DIHE)=55.303 E(IMPR)=10.530 E(VDW )=94.274 E(ELEC)=218.952 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=6.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2112.933 E(kin)=6061.211 temperature=501.214 | | Etotal =-8174.144 grad(E)=34.500 E(BOND)=1883.051 E(ANGL)=1483.939 | | E(DIHE)=971.483 E(IMPR)=121.064 E(VDW )=488.260 E(ELEC)=-13165.315 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=38.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2090.456 E(kin)=6050.177 temperature=500.302 | | Etotal =-8140.633 grad(E)=34.972 E(BOND)=1893.546 E(ANGL)=1484.804 | | E(DIHE)=968.093 E(IMPR)=126.550 E(VDW )=516.008 E(ELEC)=-13174.898 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=40.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.954 E(kin)=30.696 temperature=2.538 | | Etotal =32.262 grad(E)=0.238 E(BOND)=46.299 E(ANGL)=19.724 | | E(DIHE)=3.524 E(IMPR)=2.778 E(VDW )=20.976 E(ELEC)=46.707 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1654.383 E(kin)=6052.111 temperature=500.462 | | Etotal =-7706.493 grad(E)=35.407 E(BOND)=1945.071 E(ANGL)=1511.366 | | E(DIHE)=984.581 E(IMPR)=138.647 E(VDW )=622.375 E(ELEC)=-12956.194 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=42.587 | | 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 1200 steps ----------------------- | E(kin)+E(total)=347.091 E(kin)=46.976 temperature=3.885 | | Etotal =348.579 grad(E)=0.538 E(BOND)=65.434 E(ANGL)=42.019 | | E(DIHE)=54.252 E(IMPR)=10.628 E(VDW )=95.013 E(ELEC)=219.347 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=6.680 | | 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 449187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2101.563 E(kin)=6042.206 temperature=499.643 | | Etotal =-8143.769 grad(E)=34.990 E(BOND)=1978.211 E(ANGL)=1469.118 | | E(DIHE)=974.544 E(IMPR)=128.640 E(VDW )=592.485 E(ELEC)=-13327.436 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=34.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2090.919 E(kin)=6045.958 temperature=499.953 | | Etotal =-8136.877 grad(E)=34.978 E(BOND)=1906.599 E(ANGL)=1484.828 | | E(DIHE)=968.292 E(IMPR)=122.601 E(VDW )=591.606 E(ELEC)=-13254.641 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=39.375 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.734 E(kin)=47.080 temperature=3.893 | | Etotal =48.919 grad(E)=0.262 E(BOND)=40.614 E(ANGL)=33.994 | | E(DIHE)=5.514 E(IMPR)=5.382 E(VDW )=53.461 E(ELEC)=60.377 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=6.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1671.844 E(kin)=6051.865 temperature=500.442 | | Etotal =-7723.709 grad(E)=35.390 E(BOND)=1943.532 E(ANGL)=1510.304 | | E(DIHE)=983.929 E(IMPR)=138.005 E(VDW )=621.145 E(ELEC)=-12968.132 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=42.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=350.707 E(kin)=46.996 temperature=3.886 | | Etotal =351.931 grad(E)=0.537 E(BOND)=65.063 E(ANGL)=42.050 | | E(DIHE)=53.263 E(IMPR)=10.931 E(VDW )=93.899 E(ELEC)=223.057 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=6.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2108.115 E(kin)=6089.305 temperature=503.538 | | Etotal =-8197.420 grad(E)=34.727 E(BOND)=1919.369 E(ANGL)=1486.898 | | E(DIHE)=973.424 E(IMPR)=124.517 E(VDW )=711.006 E(ELEC)=-13460.485 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=45.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2143.013 E(kin)=6048.203 temperature=500.139 | | Etotal =-8191.217 grad(E)=34.880 E(BOND)=1897.938 E(ANGL)=1476.001 | | E(DIHE)=977.784 E(IMPR)=131.668 E(VDW )=649.293 E(ELEC)=-13367.152 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=39.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.827 E(kin)=37.375 temperature=3.091 | | Etotal =45.077 grad(E)=0.209 E(BOND)=35.267 E(ANGL)=21.597 | | E(DIHE)=7.258 E(IMPR)=6.049 E(VDW )=37.543 E(ELEC)=52.338 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1689.966 E(kin)=6051.724 temperature=500.430 | | Etotal =-7741.690 grad(E)=35.370 E(BOND)=1941.778 E(ANGL)=1508.985 | | E(DIHE)=983.693 E(IMPR)=137.761 E(VDW )=622.227 E(ELEC)=-12983.479 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=42.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=355.687 E(kin)=46.668 temperature=3.859 | | Etotal =356.726 grad(E)=0.537 E(BOND)=64.769 E(ANGL)=41.972 | | E(DIHE)=52.262 E(IMPR)=10.853 E(VDW )=92.528 E(ELEC)=232.022 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2164.922 E(kin)=6029.791 temperature=498.616 | | Etotal =-8194.713 grad(E)=34.952 E(BOND)=1928.370 E(ANGL)=1465.987 | | E(DIHE)=966.099 E(IMPR)=124.553 E(VDW )=531.933 E(ELEC)=-13253.925 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=34.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.351 E(kin)=6052.256 temperature=500.474 | | Etotal =-8201.607 grad(E)=34.912 E(BOND)=1901.338 E(ANGL)=1476.994 | | E(DIHE)=962.345 E(IMPR)=128.367 E(VDW )=627.057 E(ELEC)=-13344.380 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=43.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.217 E(kin)=41.219 temperature=3.409 | | Etotal =46.584 grad(E)=0.185 E(BOND)=47.210 E(ANGL)=31.269 | | E(DIHE)=6.397 E(IMPR)=3.545 E(VDW )=43.471 E(ELEC)=59.100 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=9.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1706.980 E(kin)=6051.744 temperature=500.431 | | Etotal =-7758.724 grad(E)=35.353 E(BOND)=1940.281 E(ANGL)=1507.800 | | E(DIHE)=982.902 E(IMPR)=137.413 E(VDW )=622.406 E(ELEC)=-12996.846 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=42.372 | | 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 1350 steps ----------------------- | E(kin)+E(total)=359.709 E(kin)=46.477 temperature=3.843 | | Etotal =360.783 grad(E)=0.535 E(BOND)=64.657 E(ANGL)=42.061 | | E(DIHE)=51.458 E(IMPR)=10.818 E(VDW )=91.188 E(ELEC)=237.940 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=6.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2116.779 E(kin)=6117.373 temperature=505.859 | | Etotal =-8234.152 grad(E)=34.471 E(BOND)=1875.263 E(ANGL)=1425.595 | | E(DIHE)=970.266 E(IMPR)=123.207 E(VDW )=476.056 E(ELEC)=-13147.313 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=38.628 | | 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)=-2123.946 E(kin)=6042.532 temperature=499.670 | | Etotal =-8166.478 grad(E)=34.949 E(BOND)=1896.911 E(ANGL)=1454.791 | | E(DIHE)=975.637 E(IMPR)=126.810 E(VDW )=536.808 E(ELEC)=-13203.968 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=40.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.987 E(kin)=44.279 temperature=3.662 | | Etotal =53.421 grad(E)=0.288 E(BOND)=38.893 E(ANGL)=26.252 | | E(DIHE)=5.443 E(IMPR)=5.405 E(VDW )=42.157 E(ELEC)=43.938 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1721.872 E(kin)=6051.415 temperature=500.404 | | Etotal =-7773.286 grad(E)=35.339 E(BOND)=1938.732 E(ANGL)=1505.907 | | E(DIHE)=982.643 E(IMPR)=137.034 E(VDW )=619.349 E(ELEC)=-13004.243 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=42.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=361.671 E(kin)=46.432 temperature=3.840 | | Etotal =362.414 grad(E)=0.533 E(BOND)=64.421 E(ANGL)=42.748 | | E(DIHE)=50.559 E(IMPR)=10.852 E(VDW )=91.291 E(ELEC)=236.938 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=6.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2119.934 E(kin)=6085.901 temperature=503.256 | | Etotal =-8205.834 grad(E)=34.629 E(BOND)=1926.165 E(ANGL)=1397.404 | | E(DIHE)=972.553 E(IMPR)=125.913 E(VDW )=516.304 E(ELEC)=-13192.891 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=44.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2102.926 E(kin)=6046.049 temperature=499.961 | | Etotal =-8148.975 grad(E)=34.991 E(BOND)=1898.414 E(ANGL)=1444.254 | | E(DIHE)=976.525 E(IMPR)=126.806 E(VDW )=520.347 E(ELEC)=-13156.885 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=36.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.213 E(kin)=33.471 temperature=2.768 | | Etotal =37.432 grad(E)=0.229 E(BOND)=36.909 E(ANGL)=26.387 | | E(DIHE)=4.851 E(IMPR)=3.046 E(VDW )=40.736 E(ELEC)=56.134 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=3.969 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1735.012 E(kin)=6051.230 temperature=500.389 | | Etotal =-7786.241 grad(E)=35.327 E(BOND)=1937.341 E(ANGL)=1503.781 | | E(DIHE)=982.432 E(IMPR)=136.682 E(VDW )=615.935 E(ELEC)=-13009.507 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=42.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=362.140 E(kin)=46.056 temperature=3.809 | | Etotal =362.715 grad(E)=0.530 E(BOND)=64.094 E(ANGL)=43.760 | | E(DIHE)=49.700 E(IMPR)=10.840 E(VDW )=91.816 E(ELEC)=234.709 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=6.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1956.348 E(kin)=6053.871 temperature=500.607 | | Etotal =-8010.218 grad(E)=35.140 E(BOND)=1923.303 E(ANGL)=1411.394 | | E(DIHE)=1004.469 E(IMPR)=147.127 E(VDW )=505.482 E(ELEC)=-13041.120 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=34.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.441 E(kin)=6026.578 temperature=498.351 | | Etotal =-8054.020 grad(E)=35.125 E(BOND)=1912.337 E(ANGL)=1463.228 | | E(DIHE)=994.060 E(IMPR)=124.912 E(VDW )=486.584 E(ELEC)=-13078.032 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=38.112 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.033 E(kin)=46.750 temperature=3.866 | | Etotal =81.570 grad(E)=0.383 E(BOND)=40.773 E(ANGL)=32.972 | | E(DIHE)=8.760 E(IMPR)=8.131 E(VDW )=13.166 E(ELEC)=53.184 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1744.759 E(kin)=6050.408 temperature=500.321 | | Etotal =-7795.167 grad(E)=35.320 E(BOND)=1936.508 E(ANGL)=1502.429 | | E(DIHE)=982.819 E(IMPR)=136.289 E(VDW )=611.623 E(ELEC)=-13011.791 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=41.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=360.148 E(kin)=46.292 temperature=3.828 | | Etotal =360.151 grad(E)=0.527 E(BOND)=63.614 E(ANGL)=44.049 | | E(DIHE)=48.936 E(IMPR)=10.966 E(VDW )=93.242 E(ELEC)=231.295 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=6.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2091.783 E(kin)=6044.462 temperature=499.829 | | Etotal =-8136.245 grad(E)=34.888 E(BOND)=1912.117 E(ANGL)=1384.332 | | E(DIHE)=1024.078 E(IMPR)=138.683 E(VDW )=506.159 E(ELEC)=-13145.885 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=38.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2028.834 E(kin)=6061.950 temperature=501.275 | | Etotal =-8090.784 grad(E)=35.220 E(BOND)=1915.882 E(ANGL)=1473.057 | | E(DIHE)=1015.245 E(IMPR)=132.518 E(VDW )=543.796 E(ELEC)=-13211.960 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=35.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.280 E(kin)=37.505 temperature=3.101 | | Etotal =62.968 grad(E)=0.288 E(BOND)=38.285 E(ANGL)=30.900 | | E(DIHE)=5.394 E(IMPR)=8.056 E(VDW )=39.546 E(ELEC)=64.051 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=3.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1753.923 E(kin)=6050.780 temperature=500.352 | | Etotal =-7804.703 grad(E)=35.317 E(BOND)=1935.843 E(ANGL)=1501.482 | | E(DIHE)=983.865 E(IMPR)=136.168 E(VDW )=609.436 E(ELEC)=-13018.248 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=41.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=357.967 E(kin)=46.080 temperature=3.810 | | Etotal =358.303 grad(E)=0.521 E(BOND)=63.061 E(ANGL)=43.994 | | E(DIHE)=48.489 E(IMPR)=10.905 E(VDW )=92.778 E(ELEC)=230.554 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=6.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2128.873 E(kin)=6095.089 temperature=504.016 | | Etotal =-8223.962 grad(E)=35.110 E(BOND)=1845.861 E(ANGL)=1452.860 | | E(DIHE)=996.263 E(IMPR)=134.216 E(VDW )=540.015 E(ELEC)=-13242.791 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=44.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.824 E(kin)=6053.357 temperature=500.565 | | Etotal =-8146.180 grad(E)=35.218 E(BOND)=1900.337 E(ANGL)=1459.263 | | E(DIHE)=998.230 E(IMPR)=139.673 E(VDW )=565.861 E(ELEC)=-13254.102 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=40.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.309 E(kin)=32.839 temperature=2.716 | | Etotal =40.104 grad(E)=0.242 E(BOND)=49.627 E(ANGL)=22.547 | | E(DIHE)=9.235 E(IMPR)=4.538 E(VDW )=37.160 E(ELEC)=56.073 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1764.514 E(kin)=6050.861 temperature=500.358 | | Etotal =-7815.374 grad(E)=35.314 E(BOND)=1934.733 E(ANGL)=1500.162 | | E(DIHE)=984.314 E(IMPR)=136.277 E(VDW )=608.074 E(ELEC)=-13025.618 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=41.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=357.248 E(kin)=45.726 temperature=3.781 | | Etotal =357.700 grad(E)=0.515 E(BOND)=62.989 E(ANGL)=44.100 | | E(DIHE)=47.819 E(IMPR)=10.780 E(VDW )=91.866 E(ELEC)=230.816 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=6.724 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2113.079 E(kin)=6042.076 temperature=499.632 | | Etotal =-8155.155 grad(E)=35.376 E(BOND)=1871.026 E(ANGL)=1494.300 | | E(DIHE)=971.276 E(IMPR)=135.653 E(VDW )=440.123 E(ELEC)=-13126.700 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=58.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2131.310 E(kin)=6043.819 temperature=499.776 | | Etotal =-8175.130 grad(E)=35.184 E(BOND)=1898.608 E(ANGL)=1452.492 | | E(DIHE)=989.597 E(IMPR)=142.860 E(VDW )=468.266 E(ELEC)=-13174.820 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=44.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.077 E(kin)=29.327 temperature=2.425 | | Etotal =31.979 grad(E)=0.269 E(BOND)=40.288 E(ANGL)=26.251 | | E(DIHE)=8.959 E(IMPR)=6.228 E(VDW )=29.988 E(ELEC)=41.260 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=5.564 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1775.629 E(kin)=6050.647 temperature=500.341 | | Etotal =-7826.276 grad(E)=35.310 E(BOND)=1933.638 E(ANGL)=1498.718 | | E(DIHE)=984.474 E(IMPR)=136.477 E(VDW )=603.837 E(ELEC)=-13030.140 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=41.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=357.377 E(kin)=45.333 temperature=3.749 | | Etotal =357.639 grad(E)=0.510 E(BOND)=62.729 E(ANGL)=44.424 | | E(DIHE)=47.123 E(IMPR)=10.730 E(VDW )=93.730 E(ELEC)=228.839 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=6.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2065.071 E(kin)=6067.398 temperature=501.726 | | Etotal =-8132.469 grad(E)=35.542 E(BOND)=1851.291 E(ANGL)=1542.119 | | E(DIHE)=965.365 E(IMPR)=147.637 E(VDW )=468.039 E(ELEC)=-13155.957 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=37.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2045.234 E(kin)=6042.151 temperature=499.638 | | Etotal =-8087.385 grad(E)=35.280 E(BOND)=1909.246 E(ANGL)=1508.184 | | E(DIHE)=969.892 E(IMPR)=142.933 E(VDW )=481.503 E(ELEC)=-13148.215 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=44.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.952 E(kin)=40.018 temperature=3.309 | | Etotal =45.539 grad(E)=0.190 E(BOND)=33.730 E(ANGL)=31.895 | | E(DIHE)=4.987 E(IMPR)=3.680 E(VDW )=17.742 E(ELEC)=16.772 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=6.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1783.558 E(kin)=6050.397 temperature=500.320 | | Etotal =-7833.956 grad(E)=35.309 E(BOND)=1932.921 E(ANGL)=1498.996 | | E(DIHE)=984.045 E(IMPR)=136.667 E(VDW )=600.239 E(ELEC)=-13033.612 | | E(HARM)=0.000 E(CDIH)=4.891 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 1700 steps ----------------------- | E(kin)+E(total)=355.070 E(kin)=45.208 temperature=3.738 | | Etotal =355.178 grad(E)=0.503 E(BOND)=62.206 E(ANGL)=44.136 | | E(DIHE)=46.498 E(IMPR)=10.646 E(VDW )=94.675 E(ELEC)=226.348 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=6.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2195.672 E(kin)=6141.309 temperature=507.838 | | Etotal =-8336.982 grad(E)=34.355 E(BOND)=1769.655 E(ANGL)=1411.103 | | E(DIHE)=974.909 E(IMPR)=151.388 E(VDW )=561.996 E(ELEC)=-13257.422 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=45.194 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2153.818 E(kin)=6062.406 temperature=501.313 | | Etotal =-8216.223 grad(E)=35.092 E(BOND)=1898.038 E(ANGL)=1474.292 | | E(DIHE)=963.885 E(IMPR)=145.923 E(VDW )=511.892 E(ELEC)=-13261.346 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=45.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.925 E(kin)=42.928 temperature=3.550 | | Etotal =50.093 grad(E)=0.323 E(BOND)=44.064 E(ANGL)=40.777 | | E(DIHE)=10.664 E(IMPR)=4.862 E(VDW )=40.738 E(ELEC)=52.029 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=7.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1794.137 E(kin)=6050.740 temperature=500.349 | | Etotal =-7844.878 grad(E)=35.303 E(BOND)=1931.924 E(ANGL)=1498.290 | | E(DIHE)=983.469 E(IMPR)=136.931 E(VDW )=597.715 E(ELEC)=-13040.119 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=42.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=355.405 E(kin)=45.189 temperature=3.737 | | Etotal =355.914 grad(E)=0.500 E(BOND)=62.034 E(ANGL)=44.235 | | E(DIHE)=45.988 E(IMPR)=10.638 E(VDW )=94.717 E(ELEC)=226.465 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=6.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2198.472 E(kin)=6021.157 temperature=497.902 | | Etotal =-8219.629 grad(E)=35.156 E(BOND)=1920.387 E(ANGL)=1446.457 | | E(DIHE)=960.080 E(IMPR)=150.508 E(VDW )=610.256 E(ELEC)=-13343.707 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=34.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.656 E(kin)=6045.407 temperature=499.908 | | Etotal =-8241.064 grad(E)=35.024 E(BOND)=1890.862 E(ANGL)=1482.306 | | E(DIHE)=966.203 E(IMPR)=144.588 E(VDW )=549.594 E(ELEC)=-13322.937 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=45.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.259 E(kin)=43.303 temperature=3.581 | | Etotal =46.375 grad(E)=0.331 E(BOND)=43.938 E(ANGL)=31.737 | | E(DIHE)=7.360 E(IMPR)=2.734 E(VDW )=44.128 E(ELEC)=42.443 | | E(HARM)=0.000 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=9.335 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1805.290 E(kin)=6050.592 temperature=500.336 | | Etotal =-7855.883 grad(E)=35.295 E(BOND)=1930.784 E(ANGL)=1497.846 | | E(DIHE)=982.990 E(IMPR)=137.144 E(VDW )=596.378 E(ELEC)=-13047.975 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=42.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=356.611 E(kin)=45.146 temperature=3.733 | | Etotal =357.008 grad(E)=0.498 E(BOND)=61.972 E(ANGL)=44.014 | | E(DIHE)=45.450 E(IMPR)=10.574 E(VDW )=94.014 E(ELEC)=228.193 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=6.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2244.678 E(kin)=6071.596 temperature=502.073 | | Etotal =-8316.274 grad(E)=34.755 E(BOND)=1863.270 E(ANGL)=1456.964 | | E(DIHE)=970.578 E(IMPR)=129.375 E(VDW )=499.561 E(ELEC)=-13287.538 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=46.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.146 E(kin)=6052.597 temperature=500.502 | | Etotal =-8286.742 grad(E)=34.906 E(BOND)=1885.560 E(ANGL)=1472.781 | | E(DIHE)=970.368 E(IMPR)=143.235 E(VDW )=544.825 E(ELEC)=-13343.619 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=37.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.846 E(kin)=40.476 temperature=3.347 | | Etotal =42.379 grad(E)=0.323 E(BOND)=37.756 E(ANGL)=34.912 | | E(DIHE)=7.670 E(IMPR)=16.304 E(VDW )=31.579 E(ELEC)=34.011 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=3.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1816.881 E(kin)=6050.647 temperature=500.341 | | Etotal =-7867.528 grad(E)=35.285 E(BOND)=1929.561 E(ANGL)=1497.169 | | E(DIHE)=982.649 E(IMPR)=137.308 E(VDW )=594.985 E(ELEC)=-13055.966 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=41.966 | | 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 1850 steps ----------------------- | E(kin)+E(total)=358.586 E(kin)=45.027 temperature=3.723 | | Etotal =359.082 grad(E)=0.499 E(BOND)=61.879 E(ANGL)=43.982 | | E(DIHE)=44.896 E(IMPR)=10.814 E(VDW )=93.256 E(ELEC)=230.205 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=6.854 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2227.976 E(kin)=5944.124 temperature=491.532 | | Etotal =-8172.101 grad(E)=35.599 E(BOND)=1960.641 E(ANGL)=1470.984 | | E(DIHE)=986.998 E(IMPR)=128.291 E(VDW )=529.625 E(ELEC)=-13300.204 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=48.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2250.250 E(kin)=6042.408 temperature=499.660 | | Etotal =-8292.658 grad(E)=34.939 E(BOND)=1889.972 E(ANGL)=1451.902 | | E(DIHE)=976.936 E(IMPR)=135.928 E(VDW )=541.840 E(ELEC)=-13335.995 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=42.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.462 E(kin)=49.946 temperature=4.130 | | Etotal =56.950 grad(E)=0.362 E(BOND)=48.164 E(ANGL)=27.113 | | E(DIHE)=5.262 E(IMPR)=4.234 E(VDW )=35.624 E(ELEC)=27.693 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=8.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1828.286 E(kin)=6050.430 temperature=500.323 | | Etotal =-7878.715 grad(E)=35.276 E(BOND)=1928.520 E(ANGL)=1495.978 | | E(DIHE)=982.498 E(IMPR)=137.272 E(VDW )=593.586 E(ELEC)=-13063.335 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=41.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=360.601 E(kin)=45.183 temperature=3.736 | | Etotal =360.920 grad(E)=0.498 E(BOND)=61.883 E(ANGL)=44.219 | | E(DIHE)=44.319 E(IMPR)=10.695 E(VDW )=92.594 E(ELEC)=231.580 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2166.751 E(kin)=6054.310 temperature=500.644 | | Etotal =-8221.061 grad(E)=35.304 E(BOND)=1867.119 E(ANGL)=1560.698 | | E(DIHE)=963.589 E(IMPR)=127.238 E(VDW )=528.954 E(ELEC)=-13309.850 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=34.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2161.697 E(kin)=6042.701 temperature=499.684 | | Etotal =-8204.398 grad(E)=35.077 E(BOND)=1899.468 E(ANGL)=1475.453 | | E(DIHE)=972.482 E(IMPR)=129.660 E(VDW )=564.942 E(ELEC)=-13294.445 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=43.103 | | 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)=30.013 E(kin)=55.459 temperature=4.586 | | Etotal =58.455 grad(E)=0.419 E(BOND)=38.560 E(ANGL)=41.571 | | E(DIHE)=8.665 E(IMPR)=1.682 E(VDW )=21.414 E(ELEC)=34.135 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1836.835 E(kin)=6050.232 temperature=500.306 | | Etotal =-7887.066 grad(E)=35.270 E(BOND)=1927.775 E(ANGL)=1495.451 | | E(DIHE)=982.241 E(IMPR)=137.077 E(VDW )=592.852 E(ELEC)=-13069.261 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=42.000 | | 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 1950 steps ----------------------- | E(kin)+E(total)=359.860 E(kin)=45.492 temperature=3.762 | | Etotal =360.084 grad(E)=0.498 E(BOND)=61.567 E(ANGL)=44.272 | | E(DIHE)=43.797 E(IMPR)=10.629 E(VDW )=91.575 E(ELEC)=231.557 | | E(HARM)=0.000 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2149.389 E(kin)=5982.642 temperature=494.717 | | Etotal =-8132.031 grad(E)=35.783 E(BOND)=1980.211 E(ANGL)=1522.113 | | E(DIHE)=973.057 E(IMPR)=136.513 E(VDW )=497.206 E(ELEC)=-13285.513 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=42.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2161.020 E(kin)=6043.781 temperature=499.773 | | Etotal =-8204.801 grad(E)=35.067 E(BOND)=1899.591 E(ANGL)=1508.851 | | E(DIHE)=967.793 E(IMPR)=138.944 E(VDW )=506.959 E(ELEC)=-13264.455 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=34.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.017 E(kin)=43.367 temperature=3.586 | | Etotal =44.896 grad(E)=0.369 E(BOND)=46.231 E(ANGL)=35.137 | | E(DIHE)=6.524 E(IMPR)=4.415 E(VDW )=15.123 E(ELEC)=28.544 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1844.939 E(kin)=6050.070 temperature=500.293 | | Etotal =-7895.009 grad(E)=35.265 E(BOND)=1927.070 E(ANGL)=1495.786 | | E(DIHE)=981.880 E(IMPR)=137.124 E(VDW )=590.705 E(ELEC)=-13074.141 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=41.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=358.928 E(kin)=45.451 temperature=3.758 | | Etotal =359.069 grad(E)=0.496 E(BOND)=61.388 E(ANGL)=44.116 | | E(DIHE)=43.318 E(IMPR)=10.522 E(VDW )=91.443 E(ELEC)=230.710 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=6.942 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4057 SELRPN: 0 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : -0.07344 0.01105 -0.06228 ang. mom. [amu A/ps] :-150673.21116 34748.34114 88211.79482 kin. ener. [Kcal/mol] : 2.27734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 8830 exclusions, 2702 interactions(1-4) and 6128 GB exclusions NBONDS: found 470245 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)=-1406.563 E(kin)=6014.022 temperature=497.312 | | Etotal =-7420.585 grad(E)=35.343 E(BOND)=1951.665 E(ANGL)=1558.796 | | E(DIHE)=1621.762 E(IMPR)=191.118 E(VDW )=497.206 E(ELEC)=-13285.513 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=42.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1584.735 E(kin)=6106.289 temperature=504.942 | | Etotal =-7691.024 grad(E)=34.794 E(BOND)=1897.570 E(ANGL)=1503.242 | | E(DIHE)=1531.091 E(IMPR)=146.296 E(VDW )=521.388 E(ELEC)=-13339.272 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=46.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1530.971 E(kin)=6069.871 temperature=501.930 | | Etotal =-7600.841 grad(E)=35.224 E(BOND)=1918.010 E(ANGL)=1499.260 | | E(DIHE)=1559.573 E(IMPR)=165.545 E(VDW )=535.307 E(ELEC)=-13322.436 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=40.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.969 E(kin)=48.387 temperature=4.001 | | Etotal =82.186 grad(E)=0.257 E(BOND)=43.957 E(ANGL)=32.349 | | E(DIHE)=26.621 E(IMPR)=9.229 E(VDW )=21.404 E(ELEC)=50.178 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=6.056 | | 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 469058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1494.839 E(kin)=6010.828 temperature=497.048 | | Etotal =-7505.667 grad(E)=35.396 E(BOND)=1957.909 E(ANGL)=1487.839 | | E(DIHE)=1528.991 E(IMPR)=145.891 E(VDW )=511.673 E(ELEC)=-13173.264 | | E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=34.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1538.433 E(kin)=6033.918 temperature=498.957 | | Etotal =-7572.351 grad(E)=35.164 E(BOND)=1909.517 E(ANGL)=1477.369 | | E(DIHE)=1537.357 E(IMPR)=150.120 E(VDW )=497.101 E(ELEC)=-13184.558 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=37.626 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.456 E(kin)=41.552 temperature=3.436 | | Etotal =59.562 grad(E)=0.212 E(BOND)=40.398 E(ANGL)=30.708 | | E(DIHE)=9.547 E(IMPR)=3.358 E(VDW )=24.527 E(ELEC)=65.981 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=2.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1534.702 E(kin)=6051.894 temperature=500.444 | | Etotal =-7586.596 grad(E)=35.194 E(BOND)=1913.764 E(ANGL)=1488.315 | | E(DIHE)=1548.465 E(IMPR)=157.832 E(VDW )=516.204 E(ELEC)=-13253.497 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=39.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=66.727 E(kin)=48.550 temperature=4.015 | | Etotal =73.171 grad(E)=0.237 E(BOND)=42.428 E(ANGL)=33.385 | | E(DIHE)=22.876 E(IMPR)=10.378 E(VDW )=29.913 E(ELEC)=90.489 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1459.751 E(kin)=6005.326 temperature=496.593 | | Etotal =-7465.078 grad(E)=35.586 E(BOND)=1883.401 E(ANGL)=1548.925 | | E(DIHE)=1522.290 E(IMPR)=173.979 E(VDW )=515.716 E(ELEC)=-13172.760 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=58.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1472.856 E(kin)=6042.135 temperature=499.637 | | Etotal =-7514.991 grad(E)=35.334 E(BOND)=1922.345 E(ANGL)=1476.214 | | E(DIHE)=1524.367 E(IMPR)=157.463 E(VDW )=522.074 E(ELEC)=-13166.123 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=43.864 | | 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)=16.093 E(kin)=40.463 temperature=3.346 | | Etotal =42.370 grad(E)=0.321 E(BOND)=41.088 E(ANGL)=34.524 | | E(DIHE)=7.445 E(IMPR)=10.628 E(VDW )=30.051 E(ELEC)=35.211 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=10.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1514.086 E(kin)=6048.641 temperature=500.175 | | Etotal =-7562.728 grad(E)=35.241 E(BOND)=1916.624 E(ANGL)=1484.281 | | E(DIHE)=1540.432 E(IMPR)=157.709 E(VDW )=518.160 E(ELEC)=-13224.372 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=40.798 | | 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 150 steps ----------------------- | E(kin)+E(total)=62.487 E(kin)=46.242 temperature=3.824 | | Etotal =72.850 grad(E)=0.276 E(BOND)=42.181 E(ANGL)=34.247 | | E(DIHE)=22.280 E(IMPR)=10.463 E(VDW )=30.086 E(ELEC)=86.998 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=7.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1501.928 E(kin)=6059.277 temperature=501.054 | | Etotal =-7561.205 grad(E)=35.636 E(BOND)=1826.472 E(ANGL)=1527.635 | | E(DIHE)=1486.972 E(IMPR)=163.835 E(VDW )=443.156 E(ELEC)=-13060.496 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1481.349 E(kin)=6054.276 temperature=500.641 | | Etotal =-7535.625 grad(E)=35.390 E(BOND)=1922.879 E(ANGL)=1499.669 | | E(DIHE)=1510.071 E(IMPR)=171.036 E(VDW )=481.350 E(ELEC)=-13170.809 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=44.445 | | 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)=40.733 E(kin)=46.862 temperature=3.875 | | Etotal =60.070 grad(E)=0.379 E(BOND)=40.989 E(ANGL)=36.637 | | E(DIHE)=14.777 E(IMPR)=9.509 E(VDW )=36.700 E(ELEC)=51.404 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1505.902 E(kin)=6050.050 temperature=500.291 | | Etotal =-7555.952 grad(E)=35.278 E(BOND)=1918.188 E(ANGL)=1488.128 | | E(DIHE)=1532.842 E(IMPR)=161.041 E(VDW )=508.958 E(ELEC)=-13210.981 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=41.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=59.533 E(kin)=46.462 temperature=3.842 | | Etotal =70.853 grad(E)=0.312 E(BOND)=41.974 E(ANGL)=35.491 | | E(DIHE)=24.489 E(IMPR)=11.748 E(VDW )=35.632 E(ELEC)=82.915 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=7.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00123 -0.01482 -0.00600 ang. mom. [amu A/ps] : -88320.29423 -42025.80902-146272.93583 kin. ener. [Kcal/mol] : 0.06237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-1693.192 E(kin)=5790.887 temperature=478.861 | | Etotal =-7484.079 grad(E)=35.253 E(BOND)=1798.207 E(ANGL)=1567.492 | | E(DIHE)=1486.972 E(IMPR)=229.369 E(VDW )=443.156 E(ELEC)=-13060.496 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=50.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2075.741 E(kin)=5715.946 temperature=472.664 | | Etotal =-7791.687 grad(E)=34.795 E(BOND)=1764.778 E(ANGL)=1449.202 | | E(DIHE)=1503.731 E(IMPR)=196.197 E(VDW )=585.780 E(ELEC)=-13350.797 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=57.033 | | 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)=-1946.183 E(kin)=5789.831 temperature=478.773 | | Etotal =-7736.014 grad(E)=34.629 E(BOND)=1822.758 E(ANGL)=1449.084 | | E(DIHE)=1493.929 E(IMPR)=195.093 E(VDW )=499.016 E(ELEC)=-13244.362 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=43.633 | | 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)=118.728 E(kin)=44.575 temperature=3.686 | | Etotal =99.497 grad(E)=0.260 E(BOND)=38.148 E(ANGL)=44.357 | | E(DIHE)=10.282 E(IMPR)=18.250 E(VDW )=56.609 E(ELEC)=115.070 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=7.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2116.161 E(kin)=5800.517 temperature=479.657 | | Etotal =-7916.678 grad(E)=34.230 E(BOND)=1782.374 E(ANGL)=1455.786 | | E(DIHE)=1483.969 E(IMPR)=155.469 E(VDW )=477.997 E(ELEC)=-13318.486 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=40.874 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2076.905 E(kin)=5750.258 temperature=475.501 | | Etotal =-7827.163 grad(E)=34.450 E(BOND)=1810.955 E(ANGL)=1427.522 | | E(DIHE)=1496.096 E(IMPR)=172.988 E(VDW )=514.828 E(ELEC)=-13302.845 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=48.331 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.853 E(kin)=37.911 temperature=3.135 | | Etotal =44.919 grad(E)=0.327 E(BOND)=37.354 E(ANGL)=30.105 | | E(DIHE)=6.996 E(IMPR)=10.162 E(VDW )=38.198 E(ELEC)=45.987 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=7.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2011.544 E(kin)=5770.044 temperature=477.137 | | Etotal =-7781.589 grad(E)=34.540 E(BOND)=1816.857 E(ANGL)=1438.303 | | E(DIHE)=1495.013 E(IMPR)=184.040 E(VDW )=506.922 E(ELEC)=-13273.603 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=45.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.228 E(kin)=45.865 temperature=3.793 | | Etotal =89.642 grad(E)=0.309 E(BOND)=38.212 E(ANGL)=39.410 | | E(DIHE)=8.860 E(IMPR)=18.448 E(VDW )=48.932 E(ELEC)=92.374 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=7.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2175.729 E(kin)=5753.136 temperature=475.739 | | Etotal =-7928.865 grad(E)=34.123 E(BOND)=1794.700 E(ANGL)=1406.418 | | E(DIHE)=1508.296 E(IMPR)=180.918 E(VDW )=492.655 E(ELEC)=-13364.109 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=45.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2195.347 E(kin)=5750.524 temperature=475.523 | | Etotal =-7945.872 grad(E)=34.216 E(BOND)=1790.290 E(ANGL)=1433.193 | | E(DIHE)=1502.871 E(IMPR)=167.741 E(VDW )=454.713 E(ELEC)=-13338.744 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=40.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.358 E(kin)=46.036 temperature=3.807 | | Etotal =45.728 grad(E)=0.270 E(BOND)=31.593 E(ANGL)=32.731 | | E(DIHE)=5.706 E(IMPR)=7.146 E(VDW )=25.298 E(ELEC)=26.934 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=2.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2072.812 E(kin)=5763.538 temperature=476.599 | | Etotal =-7836.350 grad(E)=34.432 E(BOND)=1808.001 E(ANGL)=1436.600 | | E(DIHE)=1497.632 E(IMPR)=178.607 E(VDW )=489.519 E(ELEC)=-13295.317 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=44.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.418 E(kin)=46.835 temperature=3.873 | | Etotal =109.780 grad(E)=0.333 E(BOND)=38.249 E(ANGL)=37.394 | | E(DIHE)=8.770 E(IMPR)=17.405 E(VDW )=49.146 E(ELEC)=82.906 | | E(HARM)=0.000 E(CDIH)=2.509 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 | ------------------------------------------------------------------------------- NBONDS: found 465786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2065.359 E(kin)=5789.723 temperature=478.764 | | Etotal =-7855.081 grad(E)=33.660 E(BOND)=1731.205 E(ANGL)=1432.032 | | E(DIHE)=1500.586 E(IMPR)=183.362 E(VDW )=493.411 E(ELEC)=-13254.675 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=55.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.561 E(kin)=5730.576 temperature=473.874 | | Etotal =-7844.137 grad(E)=34.273 E(BOND)=1792.794 E(ANGL)=1446.430 | | E(DIHE)=1518.209 E(IMPR)=181.502 E(VDW )=519.481 E(ELEC)=-13348.750 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=43.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.194 E(kin)=38.807 temperature=3.209 | | Etotal =53.076 grad(E)=0.371 E(BOND)=30.001 E(ANGL)=28.745 | | E(DIHE)=9.733 E(IMPR)=4.985 E(VDW )=19.871 E(ELEC)=41.326 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=6.836 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2082.999 E(kin)=5755.297 temperature=475.918 | | Etotal =-7838.297 grad(E)=34.392 E(BOND)=1804.199 E(ANGL)=1439.057 | | E(DIHE)=1502.776 E(IMPR)=179.331 E(VDW )=497.010 E(ELEC)=-13308.675 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=43.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.929 E(kin)=47.173 temperature=3.901 | | Etotal =98.764 grad(E)=0.350 E(BOND)=36.954 E(ANGL)=35.685 | | E(DIHE)=12.679 E(IMPR)=15.329 E(VDW )=45.591 E(ELEC)=78.214 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=6.828 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00433 -0.00771 0.00846 ang. mom. [amu A/ps] : 23938.81640 94167.30164 28157.01335 kin. ener. [Kcal/mol] : 0.03631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-2261.155 E(kin)=5513.174 temperature=455.896 | | Etotal =-7774.329 grad(E)=33.336 E(BOND)=1705.116 E(ANGL)=1465.529 | | E(DIHE)=1500.586 E(IMPR)=256.707 E(VDW )=493.411 E(ELEC)=-13254.675 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=55.170 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2635.002 E(kin)=5521.157 temperature=456.556 | | Etotal =-8156.159 grad(E)=32.387 E(BOND)=1663.154 E(ANGL)=1395.885 | | E(DIHE)=1496.033 E(IMPR)=205.949 E(VDW )=628.178 E(ELEC)=-13588.231 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=40.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2446.281 E(kin)=5487.532 temperature=453.776 | | Etotal =-7933.813 grad(E)=33.116 E(BOND)=1727.246 E(ANGL)=1405.467 | | E(DIHE)=1507.984 E(IMPR)=213.276 E(VDW )=539.480 E(ELEC)=-13373.651 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=43.542 | | 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 50 steps ----------------------- | E(kin)+E(total)=99.791 E(kin)=28.539 temperature=2.360 | | Etotal =104.913 grad(E)=0.223 E(BOND)=39.723 E(ANGL)=27.117 | | E(DIHE)=6.699 E(IMPR)=15.892 E(VDW )=34.177 E(ELEC)=86.304 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=6.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2672.345 E(kin)=5525.173 temperature=456.888 | | Etotal =-8197.518 grad(E)=32.402 E(BOND)=1679.761 E(ANGL)=1305.106 | | E(DIHE)=1484.508 E(IMPR)=202.105 E(VDW )=511.765 E(ELEC)=-13426.354 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=44.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.179 E(kin)=5447.442 temperature=450.460 | | Etotal =-8089.620 grad(E)=32.879 E(BOND)=1710.002 E(ANGL)=1382.579 | | E(DIHE)=1496.870 E(IMPR)=199.051 E(VDW )=568.631 E(ELEC)=-13495.455 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=45.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.061 E(kin)=37.519 temperature=3.102 | | Etotal =43.529 grad(E)=0.228 E(BOND)=37.836 E(ANGL)=30.947 | | E(DIHE)=4.818 E(IMPR)=7.672 E(VDW )=38.240 E(ELEC)=70.892 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2544.230 E(kin)=5467.487 temperature=452.118 | | Etotal =-8011.717 grad(E)=32.998 E(BOND)=1718.624 E(ANGL)=1394.023 | | E(DIHE)=1502.427 E(IMPR)=206.163 E(VDW )=554.055 E(ELEC)=-13434.553 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=44.307 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.723 E(kin)=38.896 temperature=3.216 | | Etotal =111.891 grad(E)=0.255 E(BOND)=39.738 E(ANGL)=31.265 | | E(DIHE)=8.058 E(IMPR)=14.363 E(VDW )=39.085 E(ELEC)=99.730 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=5.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2748.208 E(kin)=5425.202 temperature=448.621 | | Etotal =-8173.410 grad(E)=32.832 E(BOND)=1739.963 E(ANGL)=1359.135 | | E(DIHE)=1495.093 E(IMPR)=218.222 E(VDW )=559.979 E(ELEC)=-13595.137 | | E(HARM)=0.000 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=48.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2726.961 E(kin)=5448.730 temperature=450.567 | | Etotal =-8175.692 grad(E)=32.776 E(BOND)=1700.651 E(ANGL)=1345.324 | | E(DIHE)=1498.737 E(IMPR)=204.676 E(VDW )=513.218 E(ELEC)=-13490.854 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=48.530 | | 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)=31.457 E(kin)=32.877 temperature=2.719 | | Etotal =41.452 grad(E)=0.200 E(BOND)=32.911 E(ANGL)=23.469 | | E(DIHE)=5.360 E(IMPR)=12.462 E(VDW )=13.585 E(ELEC)=42.153 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2605.140 E(kin)=5461.235 temperature=451.601 | | Etotal =-8066.375 grad(E)=32.924 E(BOND)=1712.633 E(ANGL)=1377.790 | | E(DIHE)=1501.197 E(IMPR)=205.668 E(VDW )=540.443 E(ELEC)=-13453.320 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=45.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.769 E(kin)=38.040 temperature=3.146 | | Etotal =122.042 grad(E)=0.260 E(BOND)=38.543 E(ANGL)=36.909 | | E(DIHE)=7.476 E(IMPR)=13.776 E(VDW )=38.086 E(ELEC)=89.036 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2738.075 E(kin)=5481.788 temperature=453.301 | | Etotal =-8219.864 grad(E)=32.633 E(BOND)=1690.346 E(ANGL)=1339.900 | | E(DIHE)=1492.881 E(IMPR)=210.449 E(VDW )=500.563 E(ELEC)=-13513.687 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=50.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2728.404 E(kin)=5441.468 temperature=449.966 | | Etotal =-8169.872 grad(E)=32.823 E(BOND)=1703.236 E(ANGL)=1367.029 | | E(DIHE)=1497.341 E(IMPR)=214.027 E(VDW )=498.810 E(ELEC)=-13501.823 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=47.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.021 E(kin)=35.623 temperature=2.946 | | Etotal =39.084 grad(E)=0.186 E(BOND)=31.067 E(ANGL)=24.886 | | E(DIHE)=3.449 E(IMPR)=9.783 E(VDW )=35.940 E(ELEC)=51.811 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=5.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2635.956 E(kin)=5456.293 temperature=451.192 | | Etotal =-8092.249 grad(E)=32.898 E(BOND)=1710.284 E(ANGL)=1375.100 | | E(DIHE)=1500.233 E(IMPR)=207.758 E(VDW )=530.035 E(ELEC)=-13465.446 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=46.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.287 E(kin)=38.416 temperature=3.177 | | Etotal =116.452 grad(E)=0.247 E(BOND)=37.041 E(ANGL)=34.616 | | E(DIHE)=6.905 E(IMPR)=13.393 E(VDW )=41.663 E(ELEC)=84.010 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.03955 -0.04054 0.00806 ang. mom. [amu A/ps] : 14834.34966 -26519.70821 154260.12966 kin. ener. [Kcal/mol] : 0.79328 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-3027.561 E(kin)=5099.905 temperature=421.722 | | Etotal =-8127.467 grad(E)=32.345 E(BOND)=1664.908 E(ANGL)=1373.556 | | E(DIHE)=1492.881 E(IMPR)=294.629 E(VDW )=500.563 E(ELEC)=-13513.687 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=50.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3264.079 E(kin)=5167.578 temperature=427.318 | | Etotal =-8431.657 grad(E)=31.187 E(BOND)=1601.559 E(ANGL)=1282.177 | | E(DIHE)=1499.472 E(IMPR)=225.672 E(VDW )=500.633 E(ELEC)=-13589.839 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=44.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3129.772 E(kin)=5169.430 temperature=427.471 | | Etotal =-8299.203 grad(E)=31.804 E(BOND)=1629.020 E(ANGL)=1321.547 | | E(DIHE)=1500.737 E(IMPR)=231.333 E(VDW )=465.840 E(ELEC)=-13496.380 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=45.508 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.322 E(kin)=40.495 temperature=3.349 | | Etotal =87.394 grad(E)=0.385 E(BOND)=39.387 E(ANGL)=38.442 | | E(DIHE)=6.502 E(IMPR)=23.142 E(VDW )=27.947 E(ELEC)=43.746 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3442.083 E(kin)=5195.679 temperature=429.642 | | Etotal =-8637.763 grad(E)=30.907 E(BOND)=1588.075 E(ANGL)=1268.418 | | E(DIHE)=1487.787 E(IMPR)=211.423 E(VDW )=615.164 E(ELEC)=-13853.709 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=42.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3359.699 E(kin)=5161.454 temperature=426.812 | | Etotal =-8521.153 grad(E)=31.509 E(BOND)=1612.401 E(ANGL)=1275.526 | | E(DIHE)=1504.265 E(IMPR)=211.200 E(VDW )=544.890 E(ELEC)=-13716.347 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=43.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.828 E(kin)=35.810 temperature=2.961 | | Etotal =65.838 grad(E)=0.379 E(BOND)=35.483 E(ANGL)=32.463 | | E(DIHE)=10.972 E(IMPR)=7.834 E(VDW )=50.343 E(ELEC)=92.429 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3244.736 E(kin)=5165.442 temperature=427.141 | | Etotal =-8410.178 grad(E)=31.657 E(BOND)=1620.710 E(ANGL)=1298.536 | | E(DIHE)=1502.501 E(IMPR)=221.266 E(VDW )=505.365 E(ELEC)=-13606.363 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=44.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.577 E(kin)=38.431 temperature=3.178 | | Etotal =135.284 grad(E)=0.410 E(BOND)=38.396 E(ANGL)=42.371 | | E(DIHE)=9.189 E(IMPR)=19.995 E(VDW )=56.745 E(ELEC)=131.624 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=5.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 468802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3466.398 E(kin)=5168.228 temperature=427.372 | | Etotal =-8634.627 grad(E)=31.310 E(BOND)=1605.822 E(ANGL)=1262.287 | | E(DIHE)=1490.744 E(IMPR)=213.154 E(VDW )=609.743 E(ELEC)=-13858.933 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=41.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3415.294 E(kin)=5143.023 temperature=425.288 | | Etotal =-8558.317 grad(E)=31.461 E(BOND)=1609.029 E(ANGL)=1293.666 | | E(DIHE)=1493.385 E(IMPR)=210.180 E(VDW )=628.199 E(ELEC)=-13840.757 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=45.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.695 E(kin)=46.157 temperature=3.817 | | Etotal =59.615 grad(E)=0.424 E(BOND)=38.520 E(ANGL)=26.897 | | E(DIHE)=7.508 E(IMPR)=12.344 E(VDW )=37.110 E(ELEC)=61.485 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=2.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3301.588 E(kin)=5157.969 temperature=426.523 | | Etotal =-8459.558 grad(E)=31.591 E(BOND)=1616.817 E(ANGL)=1296.913 | | E(DIHE)=1499.462 E(IMPR)=217.571 E(VDW )=546.310 E(ELEC)=-13684.494 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=44.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.496 E(kin)=42.503 temperature=3.515 | | Etotal =135.139 grad(E)=0.425 E(BOND)=38.829 E(ANGL)=37.990 | | E(DIHE)=9.672 E(IMPR)=18.564 E(VDW )=77.192 E(ELEC)=158.174 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=4.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3480.347 E(kin)=5074.161 temperature=419.593 | | Etotal =-8554.508 grad(E)=31.684 E(BOND)=1629.553 E(ANGL)=1359.351 | | E(DIHE)=1472.348 E(IMPR)=228.725 E(VDW )=589.704 E(ELEC)=-13884.877 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=48.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3531.027 E(kin)=5139.242 temperature=424.975 | | Etotal =-8670.269 grad(E)=31.272 E(BOND)=1596.927 E(ANGL)=1266.709 | | E(DIHE)=1480.351 E(IMPR)=215.704 E(VDW )=596.338 E(ELEC)=-13874.489 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=45.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.602 E(kin)=45.263 temperature=3.743 | | Etotal =56.525 grad(E)=0.303 E(BOND)=36.924 E(ANGL)=39.311 | | E(DIHE)=7.085 E(IMPR)=10.376 E(VDW )=7.464 E(ELEC)=43.207 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=4.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3358.948 E(kin)=5153.288 temperature=426.136 | | Etotal =-8512.235 grad(E)=31.511 E(BOND)=1611.844 E(ANGL)=1289.362 | | E(DIHE)=1494.684 E(IMPR)=217.104 E(VDW )=558.817 E(ELEC)=-13731.993 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=44.768 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.615 E(kin)=43.964 temperature=3.635 | | Etotal =151.064 grad(E)=0.421 E(BOND)=39.317 E(ANGL)=40.495 | | E(DIHE)=12.296 E(IMPR)=16.913 E(VDW )=70.372 E(ELEC)=161.243 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=4.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00570 0.02386 0.04967 ang. mom. [amu A/ps] :-153286.86489 26777.53636 -51725.10427 kin. ener. [Kcal/mol] : 0.74401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-3630.293 E(kin)=4821.624 temperature=398.710 | | Etotal =-8451.917 grad(E)=31.507 E(BOND)=1606.327 E(ANGL)=1393.677 | | E(DIHE)=1472.348 E(IMPR)=320.216 E(VDW )=589.704 E(ELEC)=-13884.877 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=48.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3988.722 E(kin)=4883.409 temperature=403.819 | | Etotal =-8872.132 grad(E)=30.686 E(BOND)=1526.830 E(ANGL)=1264.250 | | E(DIHE)=1497.880 E(IMPR)=199.496 E(VDW )=573.575 E(ELEC)=-13977.414 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=41.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3849.010 E(kin)=4882.420 temperature=403.738 | | Etotal =-8731.429 grad(E)=31.179 E(BOND)=1589.653 E(ANGL)=1275.976 | | E(DIHE)=1483.519 E(IMPR)=240.385 E(VDW )=602.608 E(ELEC)=-13971.922 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=45.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.891 E(kin)=38.996 temperature=3.225 | | Etotal =96.313 grad(E)=0.301 E(BOND)=39.477 E(ANGL)=32.827 | | E(DIHE)=7.830 E(IMPR)=25.871 E(VDW )=21.297 E(ELEC)=42.096 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=3.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4049.602 E(kin)=4869.225 temperature=402.647 | | Etotal =-8918.827 grad(E)=30.723 E(BOND)=1522.069 E(ANGL)=1258.994 | | E(DIHE)=1493.892 E(IMPR)=209.580 E(VDW )=576.685 E(ELEC)=-14031.686 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=42.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4021.895 E(kin)=4844.386 temperature=400.593 | | Etotal =-8866.281 grad(E)=30.915 E(BOND)=1567.340 E(ANGL)=1246.114 | | E(DIHE)=1491.294 E(IMPR)=221.244 E(VDW )=596.195 E(ELEC)=-14035.287 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=43.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.061 E(kin)=33.931 temperature=2.806 | | Etotal =44.663 grad(E)=0.235 E(BOND)=33.149 E(ANGL)=25.522 | | E(DIHE)=6.922 E(IMPR)=8.965 E(VDW )=11.858 E(ELEC)=38.653 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3935.452 E(kin)=4863.403 temperature=402.165 | | Etotal =-8798.855 grad(E)=31.047 E(BOND)=1578.496 E(ANGL)=1261.045 | | E(DIHE)=1487.407 E(IMPR)=230.815 E(VDW )=599.402 E(ELEC)=-14003.605 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=44.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.424 E(kin)=41.203 temperature=3.407 | | Etotal =100.904 grad(E)=0.300 E(BOND)=38.120 E(ANGL)=32.976 | | E(DIHE)=8.350 E(IMPR)=21.597 E(VDW )=17.532 E(ELEC)=51.350 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=4.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4110.525 E(kin)=4817.456 temperature=398.366 | | Etotal =-8927.981 grad(E)=30.886 E(BOND)=1545.315 E(ANGL)=1241.712 | | E(DIHE)=1504.892 E(IMPR)=225.309 E(VDW )=567.519 E(ELEC)=-14066.718 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=50.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4086.161 E(kin)=4843.696 temperature=400.535 | | Etotal =-8929.857 grad(E)=30.837 E(BOND)=1561.070 E(ANGL)=1236.022 | | E(DIHE)=1494.459 E(IMPR)=222.791 E(VDW )=559.895 E(ELEC)=-14055.404 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=48.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.547 E(kin)=20.626 temperature=1.706 | | Etotal =22.283 grad(E)=0.175 E(BOND)=32.072 E(ANGL)=24.349 | | E(DIHE)=7.761 E(IMPR)=7.511 E(VDW )=12.749 E(ELEC)=29.912 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=6.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3985.689 E(kin)=4856.834 temperature=401.622 | | Etotal =-8842.522 grad(E)=30.977 E(BOND)=1572.688 E(ANGL)=1252.704 | | E(DIHE)=1489.757 E(IMPR)=228.140 E(VDW )=586.233 E(ELEC)=-14020.871 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=45.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.281 E(kin)=36.877 temperature=3.049 | | Etotal =103.764 grad(E)=0.283 E(BOND)=37.136 E(ANGL)=32.584 | | E(DIHE)=8.810 E(IMPR)=18.549 E(VDW )=24.616 E(ELEC)=51.501 | | E(HARM)=0.000 E(CDIH)=1.767 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 470987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4189.674 E(kin)=4813.035 temperature=398.000 | | Etotal =-9002.709 grad(E)=30.335 E(BOND)=1512.075 E(ANGL)=1262.384 | | E(DIHE)=1492.087 E(IMPR)=243.401 E(VDW )=668.668 E(ELEC)=-14233.954 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=47.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4173.318 E(kin)=4846.088 temperature=400.733 | | Etotal =-9019.406 grad(E)=30.720 E(BOND)=1552.675 E(ANGL)=1236.366 | | E(DIHE)=1494.506 E(IMPR)=226.826 E(VDW )=617.017 E(ELEC)=-14194.418 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=45.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.403 E(kin)=29.553 temperature=2.444 | | Etotal =37.795 grad(E)=0.185 E(BOND)=32.671 E(ANGL)=28.212 | | E(DIHE)=6.112 E(IMPR)=8.774 E(VDW )=35.998 E(ELEC)=68.723 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=2.766 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4032.596 E(kin)=4854.147 temperature=401.400 | | Etotal =-8886.743 grad(E)=30.913 E(BOND)=1567.684 E(ANGL)=1248.620 | | E(DIHE)=1490.945 E(IMPR)=227.812 E(VDW )=593.929 E(ELEC)=-14064.258 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=45.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.352 E(kin)=35.495 temperature=2.935 | | Etotal =119.578 grad(E)=0.285 E(BOND)=37.098 E(ANGL)=32.331 | | E(DIHE)=8.472 E(IMPR)=16.662 E(VDW )=30.921 E(ELEC)=93.900 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=4.824 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.05517 0.03955 -0.03777 ang. mom. [amu A/ps] : -21612.48509 -32713.30213-153852.83817 kin. ener. [Kcal/mol] : 1.46287 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-4410.541 E(kin)=4481.135 temperature=370.555 | | Etotal =-8891.677 grad(E)=30.270 E(BOND)=1493.244 E(ANGL)=1294.887 | | E(DIHE)=1492.087 E(IMPR)=340.762 E(VDW )=668.668 E(ELEC)=-14233.954 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=47.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4753.169 E(kin)=4548.471 temperature=376.123 | | Etotal =-9301.640 grad(E)=29.555 E(BOND)=1447.995 E(ANGL)=1193.834 | | E(DIHE)=1484.526 E(IMPR)=228.926 E(VDW )=622.803 E(ELEC)=-14337.913 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=56.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4608.466 E(kin)=4578.476 temperature=378.604 | | Etotal =-9186.943 grad(E)=29.697 E(BOND)=1497.720 E(ANGL)=1198.605 | | E(DIHE)=1490.996 E(IMPR)=242.371 E(VDW )=658.367 E(ELEC)=-14328.242 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=50.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.745 E(kin)=47.843 temperature=3.956 | | Etotal =124.781 grad(E)=0.394 E(BOND)=38.536 E(ANGL)=38.725 | | E(DIHE)=4.685 E(IMPR)=29.966 E(VDW )=38.106 E(ELEC)=34.122 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=6.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4827.011 E(kin)=4573.665 temperature=378.206 | | Etotal =-9400.676 grad(E)=29.158 E(BOND)=1478.776 E(ANGL)=1136.222 | | E(DIHE)=1495.112 E(IMPR)=247.855 E(VDW )=668.930 E(ELEC)=-14471.573 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=41.223 | | 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)=-4799.456 E(kin)=4544.091 temperature=375.760 | | Etotal =-9343.547 grad(E)=29.429 E(BOND)=1482.624 E(ANGL)=1164.770 | | E(DIHE)=1488.460 E(IMPR)=227.814 E(VDW )=623.188 E(ELEC)=-14382.522 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=49.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.117 E(kin)=32.027 temperature=2.648 | | Etotal =41.917 grad(E)=0.296 E(BOND)=28.642 E(ANGL)=23.392 | | E(DIHE)=7.019 E(IMPR)=9.052 E(VDW )=34.283 E(ELEC)=47.005 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4703.961 E(kin)=4561.283 temperature=377.182 | | Etotal =-9265.245 grad(E)=29.563 E(BOND)=1490.172 E(ANGL)=1181.687 | | E(DIHE)=1489.728 E(IMPR)=235.092 E(VDW )=640.777 E(ELEC)=-14355.382 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=50.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.643 E(kin)=44.192 temperature=3.654 | | Etotal =121.634 grad(E)=0.374 E(BOND)=34.781 E(ANGL)=36.189 | | E(DIHE)=6.101 E(IMPR)=23.301 E(VDW )=40.287 E(ELEC)=49.229 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=5.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5003.922 E(kin)=4567.805 temperature=377.722 | | Etotal =-9571.728 grad(E)=28.798 E(BOND)=1457.862 E(ANGL)=1150.913 | | E(DIHE)=1485.931 E(IMPR)=226.329 E(VDW )=693.571 E(ELEC)=-14633.207 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=44.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4925.374 E(kin)=4556.442 temperature=376.782 | | Etotal =-9481.816 grad(E)=29.240 E(BOND)=1473.323 E(ANGL)=1154.907 | | E(DIHE)=1485.527 E(IMPR)=229.208 E(VDW )=673.778 E(ELEC)=-14556.882 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=54.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.840 E(kin)=28.738 temperature=2.376 | | Etotal =53.171 grad(E)=0.310 E(BOND)=28.291 E(ANGL)=23.719 | | E(DIHE)=9.026 E(IMPR)=10.666 E(VDW )=27.666 E(ELEC)=32.448 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=12.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4777.766 E(kin)=4559.670 temperature=377.049 | | Etotal =-9337.435 grad(E)=29.455 E(BOND)=1484.556 E(ANGL)=1172.761 | | E(DIHE)=1488.328 E(IMPR)=233.131 E(VDW )=651.778 E(ELEC)=-14422.548 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=51.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.610 E(kin)=39.780 temperature=3.289 | | Etotal =145.700 grad(E)=0.385 E(BOND)=33.710 E(ANGL)=34.928 | | E(DIHE)=7.476 E(IMPR)=20.188 E(VDW )=39.739 E(ELEC)=104.830 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5106.856 E(kin)=4506.505 temperature=372.652 | | Etotal =-9613.361 grad(E)=28.770 E(BOND)=1496.517 E(ANGL)=1119.892 | | E(DIHE)=1484.709 E(IMPR)=218.996 E(VDW )=762.715 E(ELEC)=-14747.467 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=49.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5051.534 E(kin)=4545.595 temperature=375.885 | | Etotal =-9597.129 grad(E)=29.044 E(BOND)=1466.190 E(ANGL)=1148.360 | | E(DIHE)=1485.649 E(IMPR)=218.554 E(VDW )=729.483 E(ELEC)=-14695.224 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=46.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.827 E(kin)=33.972 temperature=2.809 | | Etotal =51.954 grad(E)=0.356 E(BOND)=28.201 E(ANGL)=28.382 | | E(DIHE)=4.690 E(IMPR)=6.753 E(VDW )=21.269 E(ELEC)=35.866 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=5.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4846.208 E(kin)=4556.151 temperature=376.758 | | Etotal =-9402.359 grad(E)=29.352 E(BOND)=1479.964 E(ANGL)=1166.660 | | E(DIHE)=1487.658 E(IMPR)=229.487 E(VDW )=671.204 E(ELEC)=-14490.717 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=50.371 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.351 E(kin)=38.891 temperature=3.216 | | Etotal =171.001 grad(E)=0.418 E(BOND)=33.382 E(ANGL)=35.043 | | E(DIHE)=6.983 E(IMPR)=18.892 E(VDW )=49.291 E(ELEC)=150.015 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=8.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : -0.03577 -0.03839 0.00992 ang. mom. [amu A/ps] : -22454.82801 -28276.33576-149241.82753 kin. ener. [Kcal/mol] : 0.69125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-5259.361 E(kin)=4256.119 temperature=351.947 | | Etotal =-9515.480 grad(E)=28.714 E(BOND)=1475.948 E(ANGL)=1150.744 | | E(DIHE)=1484.709 E(IMPR)=306.594 E(VDW )=762.715 E(ELEC)=-14747.467 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=49.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5613.298 E(kin)=4225.341 temperature=349.402 | | Etotal =-9838.639 grad(E)=28.405 E(BOND)=1438.677 E(ANGL)=1069.229 | | E(DIHE)=1486.718 E(IMPR)=224.930 E(VDW )=795.983 E(ELEC)=-14907.010 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=51.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5500.577 E(kin)=4275.826 temperature=353.577 | | Etotal =-9776.403 grad(E)=28.471 E(BOND)=1428.110 E(ANGL)=1108.178 | | E(DIHE)=1490.522 E(IMPR)=239.853 E(VDW )=774.122 E(ELEC)=-14869.633 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=49.189 | | 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)=120.751 E(kin)=41.407 temperature=3.424 | | Etotal =99.484 grad(E)=0.349 E(BOND)=23.286 E(ANGL)=30.958 | | E(DIHE)=4.443 E(IMPR)=20.314 E(VDW )=35.215 E(ELEC)=75.330 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=3.785 | | 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 480637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5624.873 E(kin)=4188.899 temperature=346.389 | | Etotal =-9813.771 grad(E)=28.575 E(BOND)=1476.146 E(ANGL)=1103.930 | | E(DIHE)=1489.197 E(IMPR)=213.426 E(VDW )=766.634 E(ELEC)=-14904.855 | | E(HARM)=0.000 E(CDIH)=1.141 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5640.814 E(kin)=4233.314 temperature=350.062 | | Etotal =-9874.128 grad(E)=28.257 E(BOND)=1412.962 E(ANGL)=1089.976 | | E(DIHE)=1495.144 E(IMPR)=223.187 E(VDW )=751.539 E(ELEC)=-14899.566 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=49.973 | | 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)=24.590 E(kin)=30.070 temperature=2.487 | | Etotal =35.908 grad(E)=0.198 E(BOND)=26.420 E(ANGL)=22.630 | | E(DIHE)=10.674 E(IMPR)=8.911 E(VDW )=33.918 E(ELEC)=26.244 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=5.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5570.696 E(kin)=4254.570 temperature=351.819 | | Etotal =-9825.266 grad(E)=28.364 E(BOND)=1420.536 E(ANGL)=1099.077 | | E(DIHE)=1492.833 E(IMPR)=231.520 E(VDW )=762.831 E(ELEC)=-14884.599 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=49.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.845 E(kin)=41.967 temperature=3.470 | | Etotal =89.335 grad(E)=0.303 E(BOND)=26.029 E(ANGL)=28.602 | | E(DIHE)=8.496 E(IMPR)=17.762 E(VDW )=36.370 E(ELEC)=58.358 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5635.865 E(kin)=4245.887 temperature=351.101 | | Etotal =-9881.752 grad(E)=28.415 E(BOND)=1426.936 E(ANGL)=1088.002 | | E(DIHE)=1501.317 E(IMPR)=211.644 E(VDW )=793.123 E(ELEC)=-14966.874 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=60.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5606.882 E(kin)=4235.103 temperature=350.210 | | Etotal =-9841.985 grad(E)=28.392 E(BOND)=1427.475 E(ANGL)=1090.600 | | E(DIHE)=1494.137 E(IMPR)=217.987 E(VDW )=792.216 E(ELEC)=-14917.143 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=49.343 | | 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)=14.515 E(kin)=26.241 temperature=2.170 | | Etotal =28.963 grad(E)=0.109 E(BOND)=26.723 E(ANGL)=28.157 | | E(DIHE)=2.956 E(IMPR)=8.142 E(VDW )=12.262 E(ELEC)=30.168 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=4.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5582.758 E(kin)=4248.081 temperature=351.283 | | Etotal =-9830.839 grad(E)=28.373 E(BOND)=1422.849 E(ANGL)=1096.252 | | E(DIHE)=1493.267 E(IMPR)=227.009 E(VDW )=772.626 E(ELEC)=-14895.447 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=49.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.278 E(kin)=38.573 temperature=3.190 | | Etotal =75.248 grad(E)=0.255 E(BOND)=26.465 E(ANGL)=28.734 | | E(DIHE)=7.170 E(IMPR)=16.526 E(VDW )=33.524 E(ELEC)=53.001 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=4.564 | | 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 482939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5627.835 E(kin)=4241.634 temperature=350.750 | | Etotal =-9869.469 grad(E)=28.474 E(BOND)=1391.050 E(ANGL)=1140.600 | | E(DIHE)=1498.726 E(IMPR)=246.751 E(VDW )=781.134 E(ELEC)=-14982.698 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=53.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5629.011 E(kin)=4231.397 temperature=349.903 | | Etotal =-9860.409 grad(E)=28.387 E(BOND)=1420.440 E(ANGL)=1088.383 | | E(DIHE)=1494.378 E(IMPR)=224.777 E(VDW )=787.663 E(ELEC)=-14927.980 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=48.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.135 E(kin)=28.829 temperature=2.384 | | Etotal =35.587 grad(E)=0.175 E(BOND)=26.306 E(ANGL)=22.515 | | E(DIHE)=4.839 E(IMPR)=11.764 E(VDW )=9.028 E(ELEC)=46.246 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=5.683 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5594.321 E(kin)=4243.910 temperature=350.938 | | Etotal =-9838.231 grad(E)=28.377 E(BOND)=1422.247 E(ANGL)=1094.284 | | E(DIHE)=1493.545 E(IMPR)=226.451 E(VDW )=776.385 E(ELEC)=-14903.581 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=49.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.170 E(kin)=37.093 temperature=3.067 | | Etotal =68.755 grad(E)=0.238 E(BOND)=26.446 E(ANGL)=27.524 | | E(DIHE)=6.681 E(IMPR)=15.504 E(VDW )=30.094 E(ELEC)=53.292 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=4.875 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00102 -0.03669 0.05585 ang. mom. [amu A/ps] : -20469.71229 144269.80392 -17143.54519 kin. ener. [Kcal/mol] : 1.08286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-5780.936 E(kin)=3975.965 temperature=328.781 | | Etotal =-9756.901 grad(E)=28.529 E(BOND)=1373.824 E(ANGL)=1171.693 | | E(DIHE)=1498.726 E(IMPR)=345.451 E(VDW )=781.134 E(ELEC)=-14982.698 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=53.849 | | 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 484782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6172.099 E(kin)=4005.664 temperature=331.237 | | Etotal =-10177.763 grad(E)=27.525 E(BOND)=1287.183 E(ANGL)=1073.976 | | E(DIHE)=1503.303 E(IMPR)=215.176 E(VDW )=724.817 E(ELEC)=-15029.233 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=43.138 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6013.470 E(kin)=3979.011 temperature=329.033 | | Etotal =-9992.480 grad(E)=27.893 E(BOND)=1395.355 E(ANGL)=1059.531 | | E(DIHE)=1498.498 E(IMPR)=239.939 E(VDW )=730.018 E(ELEC)=-14971.210 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=53.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.192 E(kin)=34.051 temperature=2.816 | | Etotal =103.422 grad(E)=0.309 E(BOND)=38.394 E(ANGL)=23.595 | | E(DIHE)=5.227 E(IMPR)=27.656 E(VDW )=19.352 E(ELEC)=37.342 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=3.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6302.013 E(kin)=3973.098 temperature=328.544 | | Etotal =-10275.111 grad(E)=27.173 E(BOND)=1355.011 E(ANGL)=1011.351 | | E(DIHE)=1510.180 E(IMPR)=207.161 E(VDW )=864.678 E(ELEC)=-15269.204 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=43.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6272.725 E(kin)=3945.419 temperature=326.255 | | Etotal =-10218.143 grad(E)=27.445 E(BOND)=1371.204 E(ANGL)=1038.440 | | E(DIHE)=1500.290 E(IMPR)=212.645 E(VDW )=810.884 E(ELEC)=-15200.872 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=46.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.325 E(kin)=34.873 temperature=2.884 | | Etotal =39.138 grad(E)=0.244 E(BOND)=28.037 E(ANGL)=26.383 | | E(DIHE)=6.457 E(IMPR)=10.808 E(VDW )=38.691 E(ELEC)=50.368 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6143.097 E(kin)=3962.215 temperature=327.644 | | Etotal =-10105.312 grad(E)=27.669 E(BOND)=1383.280 E(ANGL)=1048.986 | | E(DIHE)=1499.394 E(IMPR)=226.292 E(VDW )=770.451 E(ELEC)=-15086.041 | | E(HARM)=0.000 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=49.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.497 E(kin)=38.339 temperature=3.170 | | Etotal =137.277 grad(E)=0.357 E(BOND)=35.719 E(ANGL)=27.159 | | E(DIHE)=5.942 E(IMPR)=25.041 E(VDW )=50.701 E(ELEC)=123.093 | | E(HARM)=0.000 E(CDIH)=1.326 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 | ------------------------------------------------------------------------------- NBONDS: found 485435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6341.560 E(kin)=3939.883 temperature=325.797 | | Etotal =-10281.443 grad(E)=27.042 E(BOND)=1370.642 E(ANGL)=1006.712 | | E(DIHE)=1502.548 E(IMPR)=215.457 E(VDW )=872.012 E(ELEC)=-15310.874 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=59.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6326.138 E(kin)=3933.727 temperature=325.288 | | Etotal =-10259.865 grad(E)=27.363 E(BOND)=1366.645 E(ANGL)=1028.420 | | E(DIHE)=1504.719 E(IMPR)=211.700 E(VDW )=851.409 E(ELEC)=-15273.071 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=48.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.177 E(kin)=23.590 temperature=1.951 | | Etotal =26.950 grad(E)=0.297 E(BOND)=29.641 E(ANGL)=20.061 | | E(DIHE)=6.200 E(IMPR)=7.879 E(VDW )=20.171 E(ELEC)=24.701 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=4.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6204.111 E(kin)=3952.719 temperature=326.859 | | Etotal =-10156.829 grad(E)=27.567 E(BOND)=1377.735 E(ANGL)=1042.130 | | E(DIHE)=1501.169 E(IMPR)=221.428 E(VDW )=797.437 E(ELEC)=-15148.385 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=49.307 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.023 E(kin)=36.685 temperature=3.034 | | Etotal =134.587 grad(E)=0.368 E(BOND)=34.712 E(ANGL)=26.830 | | E(DIHE)=6.531 E(IMPR)=22.047 E(VDW )=57.497 E(ELEC)=134.454 | | E(HARM)=0.000 E(CDIH)=1.312 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 | ------------------------------------------------------------------------------- NBONDS: found 486526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6457.448 E(kin)=3996.560 temperature=330.484 | | Etotal =-10454.008 grad(E)=26.544 E(BOND)=1359.883 E(ANGL)=968.365 | | E(DIHE)=1502.589 E(IMPR)=219.640 E(VDW )=796.213 E(ELEC)=-15362.708 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=60.146 | | 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)=-6407.280 E(kin)=3945.636 temperature=326.273 | | Etotal =-10352.917 grad(E)=27.216 E(BOND)=1361.031 E(ANGL)=1021.692 | | E(DIHE)=1502.812 E(IMPR)=217.271 E(VDW )=805.478 E(ELEC)=-15316.219 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=51.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.532 E(kin)=32.271 temperature=2.669 | | Etotal =47.855 grad(E)=0.381 E(BOND)=27.650 E(ANGL)=26.887 | | E(DIHE)=2.982 E(IMPR)=11.268 E(VDW )=22.392 E(ELEC)=22.229 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=10.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6254.903 E(kin)=3950.948 temperature=326.712 | | Etotal =-10205.851 grad(E)=27.479 E(BOND)=1373.559 E(ANGL)=1037.021 | | E(DIHE)=1501.580 E(IMPR)=220.389 E(VDW )=799.447 E(ELEC)=-15190.343 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=49.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.288 E(kin)=35.764 temperature=2.957 | | Etotal =146.175 grad(E)=0.401 E(BOND)=33.870 E(ANGL)=28.266 | | E(DIHE)=5.892 E(IMPR)=19.988 E(VDW )=51.155 E(ELEC)=137.708 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.03522 0.04822 0.01164 ang. mom. [amu A/ps] : 122604.91739 66030.88704 98975.51201 kin. ener. [Kcal/mol] : 0.89720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-6669.815 E(kin)=3689.124 temperature=305.061 | | Etotal =-10358.939 grad(E)=26.646 E(BOND)=1342.385 E(ANGL)=995.283 | | E(DIHE)=1502.589 E(IMPR)=305.290 E(VDW )=796.213 E(ELEC)=-15362.708 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=60.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7021.352 E(kin)=3566.209 temperature=294.897 | | Etotal =-10587.562 grad(E)=26.460 E(BOND)=1395.090 E(ANGL)=961.800 | | E(DIHE)=1499.151 E(IMPR)=188.769 E(VDW )=888.178 E(ELEC)=-15579.192 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=55.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6882.118 E(kin)=3669.159 temperature=303.411 | | Etotal =-10551.277 grad(E)=26.189 E(BOND)=1307.233 E(ANGL)=964.286 | | E(DIHE)=1500.625 E(IMPR)=218.999 E(VDW )=817.728 E(ELEC)=-15416.038 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=53.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.772 E(kin)=39.071 temperature=3.231 | | Etotal =102.961 grad(E)=0.288 E(BOND)=30.638 E(ANGL)=22.796 | | E(DIHE)=5.310 E(IMPR)=23.966 E(VDW )=22.978 E(ELEC)=77.240 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=8.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 489022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7074.797 E(kin)=3631.635 temperature=300.308 | | Etotal =-10706.432 grad(E)=25.472 E(BOND)=1314.272 E(ANGL)=928.595 | | E(DIHE)=1504.720 E(IMPR)=183.005 E(VDW )=898.362 E(ELEC)=-15572.589 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=35.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7041.738 E(kin)=3634.769 temperature=300.567 | | Etotal =-10676.507 grad(E)=25.882 E(BOND)=1298.059 E(ANGL)=947.881 | | E(DIHE)=1502.448 E(IMPR)=198.027 E(VDW )=879.122 E(ELEC)=-15555.160 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=51.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.499 E(kin)=35.240 temperature=2.914 | | Etotal =45.464 grad(E)=0.352 E(BOND)=31.918 E(ANGL)=19.314 | | E(DIHE)=7.635 E(IMPR)=9.792 E(VDW )=28.762 E(ELEC)=42.373 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6961.928 E(kin)=3651.964 temperature=301.989 | | Etotal =-10613.892 grad(E)=26.036 E(BOND)=1302.646 E(ANGL)=956.084 | | E(DIHE)=1501.537 E(IMPR)=208.513 E(VDW )=848.425 E(ELEC)=-15485.599 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=52.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.863 E(kin)=40.986 temperature=3.389 | | Etotal =101.265 grad(E)=0.356 E(BOND)=31.619 E(ANGL)=22.663 | | E(DIHE)=6.639 E(IMPR)=21.097 E(VDW )=40.248 E(ELEC)=93.378 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=7.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7095.507 E(kin)=3633.388 temperature=300.453 | | Etotal =-10728.894 grad(E)=25.579 E(BOND)=1278.095 E(ANGL)=906.971 | | E(DIHE)=1497.351 E(IMPR)=213.449 E(VDW )=792.223 E(ELEC)=-15470.364 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=52.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7054.096 E(kin)=3630.881 temperature=300.245 | | Etotal =-10684.978 grad(E)=25.909 E(BOND)=1293.806 E(ANGL)=941.942 | | E(DIHE)=1503.429 E(IMPR)=203.598 E(VDW )=815.897 E(ELEC)=-15494.938 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=48.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.287 E(kin)=27.706 temperature=2.291 | | Etotal =33.305 grad(E)=0.234 E(BOND)=29.821 E(ANGL)=24.543 | | E(DIHE)=3.131 E(IMPR)=8.298 E(VDW )=27.723 E(ELEC)=27.492 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6992.651 E(kin)=3644.937 temperature=301.408 | | Etotal =-10637.587 grad(E)=25.994 E(BOND)=1299.699 E(ANGL)=951.370 | | E(DIHE)=1502.167 E(IMPR)=206.875 E(VDW )=837.583 E(ELEC)=-15488.712 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=51.043 | | E(COUP)=0.000 E(CARB)=0.000 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)=103.842 E(kin)=38.400 temperature=3.175 | | Etotal =91.264 grad(E)=0.326 E(BOND)=31.310 E(ANGL)=24.241 | | E(DIHE)=5.783 E(IMPR)=18.029 E(VDW )=39.639 E(ELEC)=78.002 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=7.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7201.440 E(kin)=3672.776 temperature=303.710 | | Etotal =-10874.216 grad(E)=25.277 E(BOND)=1260.078 E(ANGL)=891.304 | | E(DIHE)=1503.255 E(IMPR)=194.128 E(VDW )=965.512 E(ELEC)=-15754.506 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=61.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7158.980 E(kin)=3641.296 temperature=301.106 | | Etotal =-10800.276 grad(E)=25.716 E(BOND)=1288.360 E(ANGL)=911.701 | | E(DIHE)=1496.379 E(IMPR)=203.497 E(VDW )=895.772 E(ELEC)=-15655.601 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=57.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.633 E(kin)=28.728 temperature=2.376 | | Etotal =47.311 grad(E)=0.277 E(BOND)=26.903 E(ANGL)=15.234 | | E(DIHE)=4.151 E(IMPR)=7.268 E(VDW )=60.595 E(ELEC)=102.732 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=4.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7034.233 E(kin)=3644.026 temperature=301.332 | | Etotal =-10678.259 grad(E)=25.924 E(BOND)=1296.864 E(ANGL)=941.453 | | E(DIHE)=1500.720 E(IMPR)=206.030 E(VDW )=852.130 E(ELEC)=-15530.434 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=52.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.171 E(kin)=36.259 temperature=2.998 | | Etotal =108.486 grad(E)=0.337 E(BOND)=30.664 E(ANGL)=28.174 | | E(DIHE)=5.973 E(IMPR)=16.097 E(VDW )=52.262 E(ELEC)=111.463 | | E(HARM)=0.000 E(CDIH)=1.458 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00146 -0.04871 0.01519 ang. mom. [amu A/ps] : 43153.61860 74823.17233 131346.81571 kin. ener. [Kcal/mol] : 0.63174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-7432.338 E(kin)=3368.886 temperature=278.580 | | Etotal =-10801.225 grad(E)=25.449 E(BOND)=1244.302 E(ANGL)=916.304 | | E(DIHE)=1503.255 E(IMPR)=257.896 E(VDW )=965.512 E(ELEC)=-15754.506 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=61.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7760.175 E(kin)=3345.434 temperature=276.641 | | Etotal =-11105.608 grad(E)=24.866 E(BOND)=1220.817 E(ANGL)=870.868 | | E(DIHE)=1492.979 E(IMPR)=184.005 E(VDW )=810.698 E(ELEC)=-15748.947 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=60.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7644.383 E(kin)=3365.649 temperature=278.313 | | Etotal =-11010.033 grad(E)=25.190 E(BOND)=1235.904 E(ANGL)=885.826 | | E(DIHE)=1497.896 E(IMPR)=200.775 E(VDW )=838.525 E(ELEC)=-15723.613 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=52.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.753 E(kin)=28.313 temperature=2.341 | | Etotal =77.213 grad(E)=0.250 E(BOND)=25.047 E(ANGL)=22.663 | | E(DIHE)=4.678 E(IMPR)=15.523 E(VDW )=39.961 E(ELEC)=21.491 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=5.017 | | 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 495410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7887.275 E(kin)=3380.929 temperature=279.576 | | Etotal =-11268.204 grad(E)=24.450 E(BOND)=1221.962 E(ANGL)=856.936 | | E(DIHE)=1496.942 E(IMPR)=199.795 E(VDW )=979.849 E(ELEC)=-16073.830 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=48.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7805.673 E(kin)=3341.911 temperature=276.350 | | Etotal =-11147.584 grad(E)=24.899 E(BOND)=1221.284 E(ANGL)=878.371 | | E(DIHE)=1499.316 E(IMPR)=195.823 E(VDW )=907.046 E(ELEC)=-15901.807 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=51.012 | | 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)=31.981 E(kin)=20.586 temperature=1.702 | | Etotal =45.793 grad(E)=0.191 E(BOND)=14.711 E(ANGL)=15.859 | | E(DIHE)=4.293 E(IMPR)=6.803 E(VDW )=57.756 E(ELEC)=95.067 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=3.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7725.028 E(kin)=3353.780 temperature=277.331 | | Etotal =-11078.808 grad(E)=25.044 E(BOND)=1228.594 E(ANGL)=882.099 | | E(DIHE)=1498.606 E(IMPR)=198.299 E(VDW )=872.786 E(ELEC)=-15812.710 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=51.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.146 E(kin)=27.451 temperature=2.270 | | Etotal =93.592 grad(E)=0.266 E(BOND)=21.802 E(ANGL)=19.911 | | E(DIHE)=4.545 E(IMPR)=12.237 E(VDW )=60.333 E(ELEC)=112.641 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8003.865 E(kin)=3334.963 temperature=275.775 | | Etotal =-11338.828 grad(E)=24.469 E(BOND)=1231.991 E(ANGL)=848.504 | | E(DIHE)=1494.451 E(IMPR)=176.784 E(VDW )=1032.064 E(ELEC)=-16180.907 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=55.964 | | 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)=-7944.721 E(kin)=3339.106 temperature=276.118 | | Etotal =-11283.827 grad(E)=24.653 E(BOND)=1226.547 E(ANGL)=863.295 | | E(DIHE)=1495.330 E(IMPR)=191.803 E(VDW )=1011.347 E(ELEC)=-16128.659 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=54.887 | | 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)=31.551 E(kin)=16.015 temperature=1.324 | | Etotal =36.899 grad(E)=0.205 E(BOND)=20.580 E(ANGL)=15.410 | | E(DIHE)=5.364 E(IMPR)=10.004 E(VDW )=17.441 E(ELEC)=37.386 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=4.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7798.259 E(kin)=3348.889 temperature=276.927 | | Etotal =-11147.148 grad(E)=24.914 E(BOND)=1227.911 E(ANGL)=875.831 | | E(DIHE)=1497.514 E(IMPR)=196.134 E(VDW )=918.973 E(ELEC)=-15918.026 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=52.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.311 E(kin)=25.214 temperature=2.085 | | Etotal =125.036 grad(E)=0.309 E(BOND)=21.424 E(ANGL)=20.543 | | E(DIHE)=5.074 E(IMPR)=11.940 E(VDW )=82.430 E(ELEC)=176.374 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=4.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7990.453 E(kin)=3346.993 temperature=276.770 | | Etotal =-11337.446 grad(E)=24.661 E(BOND)=1215.202 E(ANGL)=857.352 | | E(DIHE)=1492.155 E(IMPR)=202.317 E(VDW )=989.366 E(ELEC)=-16155.359 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=57.706 | | 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)=-7977.861 E(kin)=3324.199 temperature=274.885 | | Etotal =-11302.060 grad(E)=24.678 E(BOND)=1222.464 E(ANGL)=877.312 | | E(DIHE)=1490.818 E(IMPR)=192.520 E(VDW )=1030.220 E(ELEC)=-16172.457 | | E(HARM)=0.000 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=54.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.123 E(kin)=25.909 temperature=2.142 | | Etotal =28.555 grad(E)=0.231 E(BOND)=20.169 E(ANGL)=17.120 | | E(DIHE)=3.719 E(IMPR)=8.764 E(VDW )=19.181 E(ELEC)=10.672 | | E(HARM)=0.000 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=2.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7843.160 E(kin)=3342.716 temperature=276.416 | | Etotal =-11185.876 grad(E)=24.855 E(BOND)=1226.549 E(ANGL)=876.201 | | E(DIHE)=1495.840 E(IMPR)=195.230 E(VDW )=946.784 E(ELEC)=-15981.634 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=53.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.376 E(kin)=27.548 temperature=2.278 | | Etotal =128.176 grad(E)=0.308 E(BOND)=21.249 E(ANGL)=19.754 | | E(DIHE)=5.584 E(IMPR)=11.339 E(VDW )=86.651 E(ELEC)=188.407 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=4.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : -0.04214 -0.00745 -0.02643 ang. mom. [amu A/ps] : -90893.39966 -98985.52398 5963.06236 kin. ener. [Kcal/mol] : 0.61317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-8162.208 E(kin)=3097.570 temperature=256.145 | | Etotal =-11259.778 grad(E)=25.068 E(BOND)=1200.742 E(ANGL)=885.475 | | E(DIHE)=1492.155 E(IMPR)=266.321 E(VDW )=989.366 E(ELEC)=-16155.359 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=57.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8525.626 E(kin)=3042.152 temperature=251.562 | | Etotal =-11567.778 grad(E)=24.140 E(BOND)=1194.517 E(ANGL)=788.629 | | E(DIHE)=1494.621 E(IMPR)=184.459 E(VDW )=948.955 E(ELEC)=-16244.097 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=63.117 | | 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)=-8409.722 E(kin)=3066.546 temperature=253.579 | | Etotal =-11476.268 grad(E)=24.527 E(BOND)=1187.641 E(ANGL)=834.036 | | E(DIHE)=1487.179 E(IMPR)=202.176 E(VDW )=961.883 E(ELEC)=-16204.649 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=53.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.439 E(kin)=34.012 temperature=2.813 | | Etotal =80.840 grad(E)=0.310 E(BOND)=20.914 E(ANGL)=24.376 | | E(DIHE)=6.319 E(IMPR)=12.892 E(VDW )=16.955 E(ELEC)=32.725 | | E(HARM)=0.000 E(CDIH)=0.840 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 | ------------------------------------------------------------------------------- NBONDS: found 502142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8643.028 E(kin)=3035.195 temperature=250.987 | | Etotal =-11678.223 grad(E)=24.126 E(BOND)=1196.881 E(ANGL)=772.400 | | E(DIHE)=1481.902 E(IMPR)=169.870 E(VDW )=1020.730 E(ELEC)=-16374.175 | | E(HARM)=0.000 E(CDIH)=0.137 E(NCS )=0.000 E(NOE )=54.033 | | 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)=-8576.992 E(kin)=3037.913 temperature=251.211 | | Etotal =-11614.905 grad(E)=24.195 E(BOND)=1172.156 E(ANGL)=803.298 | | E(DIHE)=1490.649 E(IMPR)=179.883 E(VDW )=1006.340 E(ELEC)=-16323.494 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=55.080 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.960 E(kin)=22.037 temperature=1.822 | | Etotal =39.693 grad(E)=0.192 E(BOND)=12.752 E(ANGL)=19.405 | | E(DIHE)=8.014 E(IMPR)=7.821 E(VDW )=28.962 E(ELEC)=51.537 | | E(HARM)=0.000 E(CDIH)=0.855 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8493.357 E(kin)=3052.229 temperature=252.395 | | Etotal =-11545.586 grad(E)=24.361 E(BOND)=1179.898 E(ANGL)=818.667 | | E(DIHE)=1488.914 E(IMPR)=191.029 E(VDW )=984.112 E(ELEC)=-16264.072 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=54.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.624 E(kin)=32.034 temperature=2.649 | | Etotal =94.129 grad(E)=0.307 E(BOND)=18.972 E(ANGL)=26.862 | | E(DIHE)=7.422 E(IMPR)=15.425 E(VDW )=32.515 E(ELEC)=73.447 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8702.372 E(kin)=3006.109 temperature=248.582 | | Etotal =-11708.481 grad(E)=24.030 E(BOND)=1181.735 E(ANGL)=792.881 | | E(DIHE)=1494.307 E(IMPR)=167.389 E(VDW )=1035.329 E(ELEC)=-16443.489 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=62.759 | | 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)=-8656.662 E(kin)=3029.711 temperature=250.533 | | Etotal =-11686.373 grad(E)=24.061 E(BOND)=1167.451 E(ANGL)=800.055 | | E(DIHE)=1487.789 E(IMPR)=177.981 E(VDW )=1050.293 E(ELEC)=-16424.220 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=52.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.607 E(kin)=20.293 temperature=1.678 | | Etotal =37.319 grad(E)=0.173 E(BOND)=19.828 E(ANGL)=13.152 | | E(DIHE)=5.021 E(IMPR)=9.975 E(VDW )=19.396 E(ELEC)=53.814 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=4.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8547.792 E(kin)=3044.723 temperature=251.775 | | Etotal =-11592.515 grad(E)=24.261 E(BOND)=1175.749 E(ANGL)=812.463 | | E(DIHE)=1488.539 E(IMPR)=186.680 E(VDW )=1006.172 E(ELEC)=-16317.454 | | E(HARM)=0.000 E(CDIH)=1.560 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.383 E(kin)=30.563 temperature=2.527 | | Etotal =103.806 grad(E)=0.305 E(BOND)=20.135 E(ANGL)=24.813 | | E(DIHE)=6.739 E(IMPR)=15.153 E(VDW )=42.468 E(ELEC)=101.297 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=5.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8760.288 E(kin)=3052.636 temperature=252.429 | | Etotal =-11812.923 grad(E)=23.991 E(BOND)=1160.896 E(ANGL)=770.752 | | E(DIHE)=1483.545 E(IMPR)=175.869 E(VDW )=1156.265 E(ELEC)=-16620.117 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=58.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8739.019 E(kin)=3031.726 temperature=250.700 | | Etotal =-11770.745 grad(E)=23.929 E(BOND)=1165.503 E(ANGL)=790.421 | | E(DIHE)=1485.584 E(IMPR)=175.399 E(VDW )=1123.555 E(ELEC)=-16570.754 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=58.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.591 E(kin)=18.144 temperature=1.500 | | Etotal =26.149 grad(E)=0.202 E(BOND)=20.582 E(ANGL)=16.144 | | E(DIHE)=5.946 E(IMPR)=6.495 E(VDW )=44.558 E(ELEC)=70.783 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=2.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8595.599 E(kin)=3041.474 temperature=251.506 | | Etotal =-11637.073 grad(E)=24.178 E(BOND)=1173.188 E(ANGL)=806.952 | | E(DIHE)=1487.800 E(IMPR)=183.860 E(VDW )=1035.518 E(ELEC)=-16380.779 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=54.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.971 E(kin)=28.540 temperature=2.360 | | Etotal =119.201 grad(E)=0.317 E(BOND)=20.728 E(ANGL)=24.860 | | E(DIHE)=6.673 E(IMPR)=14.374 E(VDW )=66.577 E(ELEC)=144.840 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=5.618 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.01482 0.00866 -0.02311 ang. mom. [amu A/ps] : 94389.67616 197859.47845 -21413.34598 kin. ener. [Kcal/mol] : 0.20083 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-9018.985 E(kin)=2727.072 temperature=225.507 | | Etotal =-11746.057 grad(E)=24.506 E(BOND)=1146.941 E(ANGL)=795.630 | | E(DIHE)=1483.545 E(IMPR)=231.812 E(VDW )=1156.265 E(ELEC)=-16620.117 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=58.888 | | 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 508567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9343.292 E(kin)=2732.153 temperature=225.928 | | Etotal =-12075.445 grad(E)=23.429 E(BOND)=1129.918 E(ANGL)=719.107 | | E(DIHE)=1482.751 E(IMPR)=167.939 E(VDW )=1166.614 E(ELEC)=-16799.776 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=57.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9221.356 E(kin)=2760.557 temperature=228.276 | | Etotal =-11981.914 grad(E)=23.610 E(BOND)=1131.706 E(ANGL)=766.864 | | E(DIHE)=1482.173 E(IMPR)=178.507 E(VDW )=1143.126 E(ELEC)=-16741.681 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=55.864 | | 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)=101.397 E(kin)=23.953 temperature=1.981 | | Etotal =86.467 grad(E)=0.276 E(BOND)=18.075 E(ANGL)=21.585 | | E(DIHE)=2.595 E(IMPR)=11.809 E(VDW )=19.075 E(ELEC)=57.526 | | E(HARM)=0.000 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 508741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9373.742 E(kin)=2731.558 temperature=225.878 | | Etotal =-12105.300 grad(E)=23.360 E(BOND)=1112.108 E(ANGL)=764.434 | | E(DIHE)=1485.441 E(IMPR)=167.890 E(VDW )=1113.150 E(ELEC)=-16803.874 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=53.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9364.379 E(kin)=2724.334 temperature=225.281 | | Etotal =-12088.713 grad(E)=23.304 E(BOND)=1113.284 E(ANGL)=759.090 | | E(DIHE)=1489.773 E(IMPR)=169.501 E(VDW )=1124.039 E(ELEC)=-16797.846 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=52.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.731 E(kin)=14.548 temperature=1.203 | | Etotal =20.007 grad(E)=0.109 E(BOND)=14.954 E(ANGL)=13.576 | | E(DIHE)=5.482 E(IMPR)=5.603 E(VDW )=25.654 E(ELEC)=18.090 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=5.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9292.868 E(kin)=2742.446 temperature=226.779 | | Etotal =-12035.313 grad(E)=23.457 E(BOND)=1122.495 E(ANGL)=762.977 | | E(DIHE)=1485.973 E(IMPR)=174.004 E(VDW )=1133.582 E(ELEC)=-16769.764 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=54.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.874 E(kin)=26.846 temperature=2.220 | | Etotal =82.401 grad(E)=0.260 E(BOND)=18.974 E(ANGL)=18.445 | | E(DIHE)=5.730 E(IMPR)=10.281 E(VDW )=24.537 E(ELEC)=51.058 | | E(HARM)=0.000 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=5.055 | | 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 510051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9397.684 E(kin)=2718.895 temperature=224.831 | | Etotal =-12116.579 grad(E)=23.546 E(BOND)=1144.623 E(ANGL)=748.609 | | E(DIHE)=1494.230 E(IMPR)=169.579 E(VDW )=1138.003 E(ELEC)=-16869.952 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=56.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9390.145 E(kin)=2724.140 temperature=225.265 | | Etotal =-12114.285 grad(E)=23.265 E(BOND)=1113.570 E(ANGL)=740.232 | | E(DIHE)=1487.293 E(IMPR)=171.719 E(VDW )=1123.694 E(ELEC)=-16809.594 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=57.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.178 E(kin)=17.167 temperature=1.420 | | Etotal =17.348 grad(E)=0.155 E(BOND)=15.162 E(ANGL)=17.435 | | E(DIHE)=6.878 E(IMPR)=4.793 E(VDW )=13.927 E(ELEC)=25.997 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9325.293 E(kin)=2736.344 temperature=226.274 | | Etotal =-12061.637 grad(E)=23.393 E(BOND)=1119.520 E(ANGL)=755.395 | | E(DIHE)=1486.413 E(IMPR)=173.242 E(VDW )=1130.286 E(ELEC)=-16783.041 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=55.208 | | 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 150 steps ----------------------- | E(kin)+E(total)=95.100 E(kin)=25.557 temperature=2.113 | | Etotal =77.542 grad(E)=0.247 E(BOND)=18.285 E(ANGL)=21.050 | | E(DIHE)=6.168 E(IMPR)=8.904 E(VDW )=22.085 E(ELEC)=48.122 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=4.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9434.571 E(kin)=2746.751 temperature=227.135 | | Etotal =-12181.322 grad(E)=23.107 E(BOND)=1115.145 E(ANGL)=739.007 | | E(DIHE)=1485.324 E(IMPR)=163.278 E(VDW )=1168.477 E(ELEC)=-16909.463 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=55.697 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9435.804 E(kin)=2725.704 temperature=225.394 | | Etotal =-12161.508 grad(E)=23.178 E(BOND)=1109.114 E(ANGL)=734.246 | | E(DIHE)=1492.300 E(IMPR)=174.098 E(VDW )=1138.819 E(ELEC)=-16868.035 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=56.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.930 E(kin)=20.529 temperature=1.698 | | Etotal =21.365 grad(E)=0.214 E(BOND)=16.082 E(ANGL)=16.308 | | E(DIHE)=3.561 E(IMPR)=6.472 E(VDW )=15.207 E(ELEC)=21.525 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9352.921 E(kin)=2733.684 temperature=226.054 | | Etotal =-12086.605 grad(E)=23.339 E(BOND)=1116.918 E(ANGL)=750.108 | | E(DIHE)=1487.885 E(IMPR)=173.456 E(VDW )=1132.419 E(ELEC)=-16804.289 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=55.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.584 E(kin)=24.829 temperature=2.053 | | Etotal =80.585 grad(E)=0.257 E(BOND)=18.322 E(ANGL)=21.970 | | E(DIHE)=6.181 E(IMPR)=8.371 E(VDW )=20.911 E(ELEC)=56.632 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=4.773 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00161 0.04172 0.02552 ang. mom. [amu A/ps] : 113650.08718 113654.08913 -56957.71518 kin. ener. [Kcal/mol] : 0.58051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-9761.090 E(kin)=2398.257 temperature=198.317 | | Etotal =-12159.346 grad(E)=23.175 E(BOND)=1102.420 E(ANGL)=762.380 | | E(DIHE)=1485.324 E(IMPR)=174.605 E(VDW )=1168.477 E(ELEC)=-16909.463 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=55.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9995.134 E(kin)=2441.166 temperature=201.865 | | Etotal =-12436.301 grad(E)=22.276 E(BOND)=1084.523 E(ANGL)=673.422 | | E(DIHE)=1482.279 E(IMPR)=144.501 E(VDW )=1189.782 E(ELEC)=-17073.937 | | E(HARM)=0.000 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=61.452 | | 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)=-9907.639 E(kin)=2448.004 temperature=202.431 | | Etotal =-12355.642 grad(E)=22.563 E(BOND)=1077.914 E(ANGL)=702.664 | | E(DIHE)=1487.254 E(IMPR)=164.345 E(VDW )=1141.995 E(ELEC)=-16985.624 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=54.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.988 E(kin)=27.053 temperature=2.237 | | Etotal =68.950 grad(E)=0.240 E(BOND)=21.871 E(ANGL)=17.366 | | E(DIHE)=3.168 E(IMPR)=10.194 E(VDW )=22.260 E(ELEC)=51.013 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=3.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10128.217 E(kin)=2407.552 temperature=199.086 | | Etotal =-12535.770 grad(E)=22.313 E(BOND)=1079.913 E(ANGL)=699.861 | | E(DIHE)=1491.240 E(IMPR)=165.622 E(VDW )=1183.576 E(ELEC)=-17213.441 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=56.512 | | 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)=-10070.951 E(kin)=2434.772 temperature=201.336 | | Etotal =-12505.723 grad(E)=22.165 E(BOND)=1067.945 E(ANGL)=683.431 | | E(DIHE)=1485.286 E(IMPR)=159.621 E(VDW )=1195.858 E(ELEC)=-17157.059 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=58.130 | | 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)=39.335 E(kin)=17.592 temperature=1.455 | | Etotal =39.559 grad(E)=0.187 E(BOND)=19.244 E(ANGL)=12.890 | | E(DIHE)=4.237 E(IMPR)=5.880 E(VDW )=14.046 E(ELEC)=30.891 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=3.135 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9989.295 E(kin)=2441.388 temperature=201.884 | | Etotal =-12430.683 grad(E)=22.364 E(BOND)=1072.929 E(ANGL)=693.048 | | E(DIHE)=1486.270 E(IMPR)=161.983 E(VDW )=1168.927 E(ELEC)=-17071.341 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=56.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.384 E(kin)=23.758 temperature=1.965 | | Etotal =93.758 grad(E)=0.293 E(BOND)=21.194 E(ANGL)=18.065 | | E(DIHE)=3.868 E(IMPR)=8.650 E(VDW )=32.737 E(ELEC)=95.529 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=3.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10109.795 E(kin)=2441.440 temperature=201.888 | | Etotal =-12551.235 grad(E)=22.083 E(BOND)=1076.942 E(ANGL)=660.243 | | E(DIHE)=1485.990 E(IMPR)=157.178 E(VDW )=1160.187 E(ELEC)=-17154.542 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=61.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10118.945 E(kin)=2416.489 temperature=199.825 | | Etotal =-12535.434 grad(E)=22.085 E(BOND)=1057.105 E(ANGL)=699.722 | | E(DIHE)=1488.602 E(IMPR)=159.218 E(VDW )=1190.458 E(ELEC)=-17188.019 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=56.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.426 E(kin)=16.007 temperature=1.324 | | Etotal =15.346 grad(E)=0.150 E(BOND)=16.354 E(ANGL)=13.581 | | E(DIHE)=2.758 E(IMPR)=8.648 E(VDW )=16.607 E(ELEC)=28.029 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10032.511 E(kin)=2433.088 temperature=201.197 | | Etotal =-12465.600 grad(E)=22.271 E(BOND)=1067.655 E(ANGL)=695.273 | | E(DIHE)=1487.047 E(IMPR)=161.062 E(VDW )=1176.104 E(ELEC)=-17110.234 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=56.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.602 E(kin)=24.484 temperature=2.025 | | Etotal =91.527 grad(E)=0.287 E(BOND)=21.077 E(ANGL)=16.998 | | E(DIHE)=3.704 E(IMPR)=8.747 E(VDW )=30.157 E(ELEC)=96.804 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=3.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10188.593 E(kin)=2427.513 temperature=200.736 | | Etotal =-12616.106 grad(E)=21.744 E(BOND)=1037.164 E(ANGL)=691.371 | | E(DIHE)=1475.179 E(IMPR)=165.590 E(VDW )=1215.323 E(ELEC)=-17257.048 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=55.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10171.720 E(kin)=2427.529 temperature=200.738 | | Etotal =-12599.249 grad(E)=21.983 E(BOND)=1051.143 E(ANGL)=680.516 | | E(DIHE)=1480.007 E(IMPR)=162.601 E(VDW )=1152.484 E(ELEC)=-17186.078 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=58.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.183 E(kin)=17.365 temperature=1.436 | | Etotal =24.985 grad(E)=0.158 E(BOND)=12.754 E(ANGL)=9.128 | | E(DIHE)=4.349 E(IMPR)=8.300 E(VDW )=23.278 E(ELEC)=30.375 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=4.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10067.313 E(kin)=2431.698 temperature=201.082 | | Etotal =-12499.012 grad(E)=22.199 E(BOND)=1063.527 E(ANGL)=691.584 | | E(DIHE)=1485.287 E(IMPR)=161.446 E(VDW )=1170.199 E(ELEC)=-17129.195 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=56.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.006 E(kin)=23.039 temperature=1.905 | | Etotal =98.935 grad(E)=0.289 E(BOND)=20.615 E(ANGL)=16.684 | | E(DIHE)=4.931 E(IMPR)=8.663 E(VDW )=30.367 E(ELEC)=91.310 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=4.115 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.03510 -0.00900 -0.00173 ang. mom. [amu A/ps] : 50327.03809 104004.84993 38568.77382 kin. ener. [Kcal/mol] : 0.31897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-10493.664 E(kin)=2106.508 temperature=174.192 | | Etotal =-12600.172 grad(E)=21.789 E(BOND)=1026.540 E(ANGL)=714.577 | | E(DIHE)=1475.179 E(IMPR)=168.943 E(VDW )=1215.323 E(ELEC)=-17257.048 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=55.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10783.090 E(kin)=2132.904 temperature=176.374 | | Etotal =-12915.994 grad(E)=20.884 E(BOND)=994.394 E(ANGL)=616.472 | | E(DIHE)=1494.076 E(IMPR)=169.536 E(VDW )=1202.482 E(ELEC)=-17456.732 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=63.101 | | 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)=-10668.106 E(kin)=2152.603 temperature=178.003 | | Etotal =-12820.709 grad(E)=20.932 E(BOND)=998.450 E(ANGL)=635.031 | | E(DIHE)=1484.404 E(IMPR)=154.901 E(VDW )=1184.401 E(ELEC)=-17335.800 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=56.373 | | 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)=84.703 E(kin)=22.282 temperature=1.843 | | Etotal =73.434 grad(E)=0.286 E(BOND)=14.466 E(ANGL)=21.001 | | E(DIHE)=5.056 E(IMPR)=7.940 E(VDW )=11.532 E(ELEC)=57.363 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=3.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 517008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10868.718 E(kin)=2131.034 temperature=176.220 | | Etotal =-12999.752 grad(E)=20.335 E(BOND)=990.137 E(ANGL)=613.721 | | E(DIHE)=1487.394 E(IMPR)=155.825 E(VDW )=1244.478 E(ELEC)=-17540.649 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=47.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10828.529 E(kin)=2126.173 temperature=175.818 | | Etotal =-12954.701 grad(E)=20.535 E(BOND)=980.942 E(ANGL)=619.203 | | E(DIHE)=1494.850 E(IMPR)=153.858 E(VDW )=1235.191 E(ELEC)=-17496.272 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=56.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.647 E(kin)=15.809 temperature=1.307 | | Etotal =27.100 grad(E)=0.233 E(BOND)=17.841 E(ANGL)=11.418 | | E(DIHE)=4.335 E(IMPR)=5.133 E(VDW )=8.168 E(ELEC)=25.370 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=5.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10748.318 E(kin)=2139.388 temperature=176.910 | | Etotal =-12887.705 grad(E)=20.734 E(BOND)=989.696 E(ANGL)=627.117 | | E(DIHE)=1489.627 E(IMPR)=154.380 E(VDW )=1209.796 E(ELEC)=-17416.036 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=56.562 | | 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 100 steps ----------------------- | E(kin)+E(total)=101.269 E(kin)=23.406 temperature=1.936 | | Etotal =86.902 grad(E)=0.327 E(BOND)=18.450 E(ANGL)=18.664 | | E(DIHE)=7.033 E(IMPR)=6.706 E(VDW )=27.290 E(ELEC)=91.679 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=4.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10901.101 E(kin)=2118.175 temperature=175.156 | | Etotal =-13019.276 grad(E)=20.091 E(BOND)=973.021 E(ANGL)=604.974 | | E(DIHE)=1485.531 E(IMPR)=145.292 E(VDW )=1239.489 E(ELEC)=-17523.598 | | E(HARM)=0.000 E(CDIH)=0.234 E(NCS )=0.000 E(NOE )=55.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10899.486 E(kin)=2119.519 temperature=175.268 | | Etotal =-13019.005 grad(E)=20.368 E(BOND)=977.428 E(ANGL)=612.447 | | E(DIHE)=1483.992 E(IMPR)=146.682 E(VDW )=1215.941 E(ELEC)=-17513.728 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=56.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.731 E(kin)=17.283 temperature=1.429 | | Etotal =17.988 grad(E)=0.219 E(BOND)=13.645 E(ANGL)=13.580 | | E(DIHE)=3.252 E(IMPR)=6.088 E(VDW )=29.570 E(ELEC)=35.746 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=3.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10798.707 E(kin)=2132.765 temperature=176.363 | | Etotal =-12931.472 grad(E)=20.612 E(BOND)=985.607 E(ANGL)=622.227 | | E(DIHE)=1487.749 E(IMPR)=151.814 E(VDW )=1211.845 E(ELEC)=-17448.600 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=56.631 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.404 E(kin)=23.506 temperature=1.944 | | Etotal =94.729 grad(E)=0.342 E(BOND)=17.957 E(ANGL)=18.480 | | E(DIHE)=6.599 E(IMPR)=7.450 E(VDW )=28.220 E(ELEC)=90.278 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10922.844 E(kin)=2111.006 temperature=174.564 | | Etotal =-13033.850 grad(E)=20.339 E(BOND)=991.412 E(ANGL)=610.681 | | E(DIHE)=1493.173 E(IMPR)=145.182 E(VDW )=1336.800 E(ELEC)=-17670.501 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=58.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10889.344 E(kin)=2119.206 temperature=175.242 | | Etotal =-13008.550 grad(E)=20.437 E(BOND)=981.516 E(ANGL)=611.629 | | E(DIHE)=1488.287 E(IMPR)=146.265 E(VDW )=1298.394 E(ELEC)=-17588.555 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=52.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.887 E(kin)=19.513 temperature=1.614 | | Etotal =29.868 grad(E)=0.154 E(BOND)=16.823 E(ANGL)=10.048 | | E(DIHE)=5.296 E(IMPR)=7.624 E(VDW )=21.973 E(ELEC)=49.894 | | E(HARM)=0.000 E(CDIH)=0.609 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 200 steps ----------------------------- | E(kin)+E(total)=-10821.366 E(kin)=2129.375 temperature=176.083 | | Etotal =-12950.741 grad(E)=20.568 E(BOND)=984.584 E(ANGL)=619.577 | | E(DIHE)=1487.883 E(IMPR)=150.426 E(VDW )=1233.482 E(ELEC)=-17483.589 | | E(HARM)=0.000 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=55.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.136 E(kin)=23.325 temperature=1.929 | | Etotal =89.817 grad(E)=0.315 E(BOND)=17.769 E(ANGL)=17.391 | | E(DIHE)=6.303 E(IMPR)=7.870 E(VDW )=46.071 E(ELEC)=102.017 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00630 0.00452 -0.00998 ang. mom. [amu A/ps] : 49994.31779 -22468.61344 -235.27550 kin. ener. [Kcal/mol] : 0.03872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-11214.690 E(kin)=1800.186 temperature=148.861 | | Etotal =-13014.875 grad(E)=20.440 E(BOND)=985.355 E(ANGL)=631.861 | | E(DIHE)=1493.173 E(IMPR)=149.034 E(VDW )=1336.800 E(ELEC)=-17670.501 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=58.172 | | 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 519827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11492.014 E(kin)=1841.008 temperature=152.237 | | Etotal =-13333.023 grad(E)=19.262 E(BOND)=936.742 E(ANGL)=534.358 | | E(DIHE)=1483.693 E(IMPR)=147.409 E(VDW )=1300.967 E(ELEC)=-17789.192 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=51.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11381.297 E(kin)=1848.674 temperature=152.871 | | Etotal =-13229.972 grad(E)=19.505 E(BOND)=944.803 E(ANGL)=571.119 | | E(DIHE)=1493.991 E(IMPR)=139.931 E(VDW )=1301.367 E(ELEC)=-17735.732 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=53.180 | | 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 50 steps ----------------------- | E(kin)+E(total)=87.925 E(kin)=21.779 temperature=1.801 | | Etotal =78.246 grad(E)=0.329 E(BOND)=18.851 E(ANGL)=22.167 | | E(DIHE)=4.950 E(IMPR)=5.269 E(VDW )=14.523 E(ELEC)=45.060 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11567.582 E(kin)=1816.350 temperature=150.198 | | Etotal =-13383.931 grad(E)=19.173 E(BOND)=953.100 E(ANGL)=528.787 | | E(DIHE)=1479.551 E(IMPR)=136.245 E(VDW )=1342.642 E(ELEC)=-17886.755 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=60.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11542.759 E(kin)=1822.576 temperature=150.713 | | Etotal =-13365.335 grad(E)=19.111 E(BOND)=933.216 E(ANGL)=540.131 | | E(DIHE)=1480.223 E(IMPR)=139.189 E(VDW )=1297.493 E(ELEC)=-17819.710 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=62.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.488 E(kin)=12.331 temperature=1.020 | | Etotal =17.468 grad(E)=0.142 E(BOND)=14.679 E(ANGL)=10.553 | | E(DIHE)=1.802 E(IMPR)=6.627 E(VDW )=23.671 E(ELEC)=31.716 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=4.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11462.028 E(kin)=1835.625 temperature=151.792 | | Etotal =-13297.653 grad(E)=19.308 E(BOND)=939.010 E(ANGL)=555.625 | | E(DIHE)=1487.107 E(IMPR)=139.560 E(VDW )=1299.430 E(ELEC)=-17777.721 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=58.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.731 E(kin)=21.988 temperature=1.818 | | Etotal =88.287 grad(E)=0.321 E(BOND)=17.860 E(ANGL)=23.269 | | E(DIHE)=7.827 E(IMPR)=5.998 E(VDW )=19.732 E(ELEC)=57.282 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11576.706 E(kin)=1805.024 temperature=149.261 | | Etotal =-13381.730 grad(E)=19.201 E(BOND)=926.146 E(ANGL)=556.803 | | E(DIHE)=1493.960 E(IMPR)=143.867 E(VDW )=1343.306 E(ELEC)=-17902.316 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=55.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11578.211 E(kin)=1814.574 temperature=150.051 | | Etotal =-13392.785 grad(E)=19.050 E(BOND)=931.061 E(ANGL)=545.848 | | E(DIHE)=1484.192 E(IMPR)=141.946 E(VDW )=1360.203 E(ELEC)=-17911.559 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=54.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.154 E(kin)=12.985 temperature=1.074 | | Etotal =12.519 grad(E)=0.105 E(BOND)=16.394 E(ANGL)=7.990 | | E(DIHE)=5.162 E(IMPR)=6.792 E(VDW )=10.463 E(ELEC)=13.908 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11500.756 E(kin)=1828.608 temperature=151.211 | | Etotal =-13329.364 grad(E)=19.222 E(BOND)=936.360 E(ANGL)=552.366 | | E(DIHE)=1486.135 E(IMPR)=140.355 E(VDW )=1319.688 E(ELEC)=-17822.334 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=56.887 | | 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 150 steps ----------------------- | E(kin)+E(total)=100.221 E(kin)=21.840 temperature=1.806 | | Etotal =85.204 grad(E)=0.295 E(BOND)=17.784 E(ANGL)=20.087 | | E(DIHE)=7.184 E(IMPR)=6.374 E(VDW )=33.419 E(ELEC)=78.947 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=5.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 519390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11589.825 E(kin)=1822.662 temperature=150.720 | | Etotal =-13412.487 grad(E)=18.960 E(BOND)=910.610 E(ANGL)=585.910 | | E(DIHE)=1487.799 E(IMPR)=119.711 E(VDW )=1335.857 E(ELEC)=-17910.047 | | E(HARM)=0.000 E(CDIH)=2.903 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)=-11593.871 E(kin)=1816.222 temperature=150.187 | | Etotal =-13410.093 grad(E)=18.980 E(BOND)=929.963 E(ANGL)=548.627 | | E(DIHE)=1491.180 E(IMPR)=132.417 E(VDW )=1344.028 E(ELEC)=-17912.083 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=54.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.720 E(kin)=14.547 temperature=1.203 | | Etotal =14.780 grad(E)=0.182 E(BOND)=12.462 E(ANGL)=13.320 | | E(DIHE)=3.783 E(IMPR)=6.989 E(VDW )=10.842 E(ELEC)=12.679 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=1.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11524.035 E(kin)=1825.512 temperature=150.955 | | Etotal =-13349.546 grad(E)=19.162 E(BOND)=934.761 E(ANGL)=551.431 | | E(DIHE)=1487.396 E(IMPR)=138.371 E(VDW )=1325.773 E(ELEC)=-17844.771 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=56.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.802 E(kin)=20.962 temperature=1.733 | | Etotal =81.984 grad(E)=0.291 E(BOND)=16.843 E(ANGL)=18.697 | | E(DIHE)=6.860 E(IMPR)=7.382 E(VDW )=31.274 E(ELEC)=78.898 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=4.835 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00092 -0.00157 -0.01074 ang. mom. [amu A/ps] : -17886.44816-151731.06753 55776.86812 kin. ener. [Kcal/mol] : 0.02879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-11874.906 E(kin)=1513.142 temperature=125.125 | | Etotal =-13388.048 grad(E)=19.112 E(BOND)=910.610 E(ANGL)=607.818 | | E(DIHE)=1487.799 E(IMPR)=122.242 E(VDW )=1335.857 E(ELEC)=-17910.047 | | E(HARM)=0.000 E(CDIH)=2.903 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 | ------------------------------------------------------------------------------- NBONDS: found 520208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12182.298 E(kin)=1514.043 temperature=125.199 | | Etotal =-13696.341 grad(E)=17.895 E(BOND)=849.095 E(ANGL)=512.635 | | E(DIHE)=1495.410 E(IMPR)=136.738 E(VDW )=1331.972 E(ELEC)=-18076.346 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=52.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12071.074 E(kin)=1548.924 temperature=128.084 | | Etotal =-13619.998 grad(E)=18.176 E(BOND)=873.624 E(ANGL)=517.978 | | E(DIHE)=1492.514 E(IMPR)=132.101 E(VDW )=1308.378 E(ELEC)=-17999.481 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=53.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.254 E(kin)=26.571 temperature=2.197 | | Etotal =83.048 grad(E)=0.343 E(BOND)=20.911 E(ANGL)=21.394 | | E(DIHE)=2.659 E(IMPR)=6.130 E(VDW )=12.516 E(ELEC)=56.502 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=3.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12272.395 E(kin)=1505.544 temperature=124.497 | | Etotal =-13777.939 grad(E)=17.695 E(BOND)=868.306 E(ANGL)=480.722 | | E(DIHE)=1485.095 E(IMPR)=131.918 E(VDW )=1412.775 E(ELEC)=-18215.529 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=58.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12235.234 E(kin)=1522.529 temperature=125.901 | | Etotal =-13757.763 grad(E)=17.728 E(BOND)=857.502 E(ANGL)=493.850 | | E(DIHE)=1487.266 E(IMPR)=132.703 E(VDW )=1389.306 E(ELEC)=-18175.834 | | E(HARM)=0.000 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=56.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.857 E(kin)=9.654 temperature=0.798 | | Etotal =27.191 grad(E)=0.135 E(BOND)=13.682 E(ANGL)=7.694 | | E(DIHE)=4.779 E(IMPR)=3.974 E(VDW )=22.962 E(ELEC)=40.520 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=3.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12153.154 E(kin)=1535.727 temperature=126.992 | | Etotal =-13688.881 grad(E)=17.952 E(BOND)=865.563 E(ANGL)=505.914 | | E(DIHE)=1489.890 E(IMPR)=132.402 E(VDW )=1348.842 E(ELEC)=-18087.658 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=54.973 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.039 E(kin)=23.953 temperature=1.981 | | Etotal =92.536 grad(E)=0.344 E(BOND)=19.422 E(ANGL)=20.099 | | E(DIHE)=4.673 E(IMPR)=5.174 E(VDW )=44.490 E(ELEC)=100.957 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=3.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12328.244 E(kin)=1518.784 temperature=125.591 | | Etotal =-13847.028 grad(E)=17.308 E(BOND)=857.756 E(ANGL)=484.629 | | E(DIHE)=1486.663 E(IMPR)=120.610 E(VDW )=1480.951 E(ELEC)=-18330.772 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=51.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12308.492 E(kin)=1518.725 temperature=125.587 | | Etotal =-13827.217 grad(E)=17.507 E(BOND)=857.725 E(ANGL)=479.028 | | E(DIHE)=1487.560 E(IMPR)=127.308 E(VDW )=1460.315 E(ELEC)=-18296.777 | | E(HARM)=0.000 E(CDIH)=0.691 E(NCS )=0.000 E(NOE )=56.934 | | 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)=20.699 E(kin)=9.533 temperature=0.788 | | Etotal =19.052 grad(E)=0.125 E(BOND)=13.839 E(ANGL)=11.803 | | E(DIHE)=1.831 E(IMPR)=7.729 E(VDW )=20.099 E(ELEC)=35.915 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=3.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12204.933 E(kin)=1530.060 temperature=126.524 | | Etotal =-13734.993 grad(E)=17.803 E(BOND)=862.951 E(ANGL)=496.952 | | E(DIHE)=1489.114 E(IMPR)=130.704 E(VDW )=1386.000 E(ELEC)=-18157.364 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=55.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.522 E(kin)=21.841 temperature=1.806 | | Etotal =100.411 grad(E)=0.358 E(BOND)=18.138 E(ANGL)=21.827 | | E(DIHE)=4.109 E(IMPR)=6.598 E(VDW )=64.928 E(ELEC)=130.165 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=3.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12305.395 E(kin)=1510.154 temperature=124.878 | | Etotal =-13815.549 grad(E)=17.555 E(BOND)=862.358 E(ANGL)=500.593 | | E(DIHE)=1488.868 E(IMPR)=129.495 E(VDW )=1393.886 E(ELEC)=-18245.931 | | E(HARM)=0.000 E(CDIH)=0.101 E(NCS )=0.000 E(NOE )=55.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12334.990 E(kin)=1508.799 temperature=124.766 | | Etotal =-13843.788 grad(E)=17.410 E(BOND)=851.048 E(ANGL)=489.355 | | E(DIHE)=1489.943 E(IMPR)=126.183 E(VDW )=1438.072 E(ELEC)=-18293.834 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=54.655 | | 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)=16.121 E(kin)=13.121 temperature=1.085 | | Etotal =21.973 grad(E)=0.112 E(BOND)=13.420 E(ANGL)=11.587 | | E(DIHE)=3.209 E(IMPR)=5.220 E(VDW )=25.807 E(ELEC)=38.109 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12237.447 E(kin)=1524.744 temperature=126.084 | | Etotal =-13762.192 grad(E)=17.705 E(BOND)=859.975 E(ANGL)=495.053 | | E(DIHE)=1489.321 E(IMPR)=129.574 E(VDW )=1399.018 E(ELEC)=-18191.482 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=55.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.843 E(kin)=22.036 temperature=1.822 | | Etotal =99.508 grad(E)=0.358 E(BOND)=17.841 E(ANGL)=20.042 | | E(DIHE)=3.920 E(IMPR)=6.579 E(VDW )=61.940 E(ELEC)=128.694 | | E(HARM)=0.000 E(CDIH)=0.562 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : -0.00684 0.00475 0.02143 ang. mom. [amu A/ps] : 24655.83612 -14236.94824 -29619.90435 kin. ener. [Kcal/mol] : 0.12812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-12595.736 E(kin)=1203.497 temperature=99.520 | | Etotal =-13799.233 grad(E)=17.646 E(BOND)=862.358 E(ANGL)=516.909 | | E(DIHE)=1488.868 E(IMPR)=129.495 E(VDW )=1393.886 E(ELEC)=-18245.931 | | E(HARM)=0.000 E(CDIH)=0.101 E(NCS )=0.000 E(NOE )=55.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12930.743 E(kin)=1228.491 temperature=101.587 | | Etotal =-14159.234 grad(E)=15.768 E(BOND)=813.885 E(ANGL)=424.265 | | E(DIHE)=1489.541 E(IMPR)=116.959 E(VDW )=1508.811 E(ELEC)=-18560.341 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=46.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12797.698 E(kin)=1250.482 temperature=103.405 | | Etotal =-14048.180 grad(E)=16.090 E(BOND)=809.477 E(ANGL)=446.844 | | E(DIHE)=1489.758 E(IMPR)=118.978 E(VDW )=1433.088 E(ELEC)=-18401.088 | | E(HARM)=0.000 E(CDIH)=0.889 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.528 E(kin)=22.534 temperature=1.863 | | Etotal =89.698 grad(E)=0.447 E(BOND)=15.779 E(ANGL)=20.789 | | E(DIHE)=2.172 E(IMPR)=5.348 E(VDW )=32.405 E(ELEC)=89.660 | | E(HARM)=0.000 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=3.326 | | 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 527165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12984.614 E(kin)=1206.623 temperature=99.778 | | Etotal =-14191.238 grad(E)=15.563 E(BOND)=797.156 E(ANGL)=416.876 | | E(DIHE)=1481.560 E(IMPR)=118.373 E(VDW )=1562.569 E(ELEC)=-18629.503 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=60.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12967.478 E(kin)=1215.300 temperature=100.496 | | Etotal =-14182.778 grad(E)=15.578 E(BOND)=802.501 E(ANGL)=417.830 | | E(DIHE)=1489.007 E(IMPR)=118.646 E(VDW )=1547.087 E(ELEC)=-18613.025 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=54.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.366 E(kin)=11.894 temperature=0.984 | | Etotal =15.195 grad(E)=0.283 E(BOND)=12.991 E(ANGL)=11.461 | | E(DIHE)=2.608 E(IMPR)=4.628 E(VDW )=16.633 E(ELEC)=29.318 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12882.588 E(kin)=1232.891 temperature=101.950 | | Etotal =-14115.479 grad(E)=15.834 E(BOND)=805.989 E(ANGL)=432.337 | | E(DIHE)=1489.383 E(IMPR)=118.812 E(VDW )=1490.088 E(ELEC)=-18507.056 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=54.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.034 E(kin)=25.181 temperature=2.082 | | Etotal =93.099 grad(E)=0.453 E(BOND)=14.867 E(ANGL)=22.186 | | E(DIHE)=2.429 E(IMPR)=5.003 E(VDW )=62.548 E(ELEC)=125.214 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=3.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13001.337 E(kin)=1207.451 temperature=99.847 | | Etotal =-14208.788 grad(E)=15.269 E(BOND)=781.314 E(ANGL)=417.426 | | E(DIHE)=1492.820 E(IMPR)=120.340 E(VDW )=1479.844 E(ELEC)=-18553.677 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=52.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13011.877 E(kin)=1211.105 temperature=100.149 | | Etotal =-14222.982 grad(E)=15.447 E(BOND)=793.000 E(ANGL)=416.383 | | E(DIHE)=1490.981 E(IMPR)=119.150 E(VDW )=1511.014 E(ELEC)=-18611.051 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=56.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.927 E(kin)=14.884 temperature=1.231 | | Etotal =19.899 grad(E)=0.223 E(BOND)=10.673 E(ANGL)=9.087 | | E(DIHE)=3.498 E(IMPR)=4.029 E(VDW )=15.607 E(ELEC)=24.845 | | E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=3.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12925.684 E(kin)=1225.629 temperature=101.350 | | Etotal =-14151.313 grad(E)=15.705 E(BOND)=801.659 E(ANGL)=427.019 | | E(DIHE)=1489.915 E(IMPR)=118.925 E(VDW )=1497.063 E(ELEC)=-18541.721 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=55.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.353 E(kin)=24.536 temperature=2.029 | | Etotal =92.079 grad(E)=0.432 E(BOND)=14.927 E(ANGL)=20.304 | | E(DIHE)=2.929 E(IMPR)=4.704 E(VDW )=52.789 E(ELEC)=114.287 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=3.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12972.003 E(kin)=1214.078 temperature=100.395 | | Etotal =-14186.081 grad(E)=15.289 E(BOND)=808.836 E(ANGL)=440.452 | | E(DIHE)=1483.477 E(IMPR)=114.562 E(VDW )=1474.233 E(ELEC)=-18562.401 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=53.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12985.822 E(kin)=1205.871 temperature=99.716 | | Etotal =-14191.693 grad(E)=15.533 E(BOND)=792.466 E(ANGL)=422.479 | | E(DIHE)=1489.186 E(IMPR)=119.355 E(VDW )=1461.829 E(ELEC)=-18531.774 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=53.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.578 E(kin)=10.052 temperature=0.831 | | Etotal =12.401 grad(E)=0.241 E(BOND)=11.184 E(ANGL)=13.805 | | E(DIHE)=4.387 E(IMPR)=4.593 E(VDW )=12.314 E(ELEC)=18.340 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=3.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12940.719 E(kin)=1220.689 temperature=100.941 | | Etotal =-14161.408 grad(E)=15.662 E(BOND)=799.361 E(ANGL)=425.884 | | E(DIHE)=1489.733 E(IMPR)=119.032 E(VDW )=1488.255 E(ELEC)=-18539.234 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=54.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.108 E(kin)=23.452 temperature=1.939 | | Etotal =81.872 grad(E)=0.400 E(BOND)=14.637 E(ANGL)=18.992 | | E(DIHE)=3.369 E(IMPR)=4.680 E(VDW )=48.587 E(ELEC)=99.492 | | E(HARM)=0.000 E(CDIH)=0.426 E(NCS )=0.000 E(NOE )=3.420 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.00372 0.00325 -0.00468 ang. mom. [amu A/ps] : -11032.57289 -46437.39493-131191.48435 kin. ener. [Kcal/mol] : 0.01122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-13281.431 E(kin)=904.650 temperature=74.807 | | Etotal =-14186.081 grad(E)=15.289 E(BOND)=808.836 E(ANGL)=440.452 | | E(DIHE)=1483.477 E(IMPR)=114.562 E(VDW )=1474.233 E(ELEC)=-18562.401 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=53.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13613.724 E(kin)=930.026 temperature=76.906 | | Etotal =-14543.750 grad(E)=13.232 E(BOND)=731.675 E(ANGL)=349.411 | | E(DIHE)=1488.497 E(IMPR)=107.766 E(VDW )=1525.439 E(ELEC)=-18802.452 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=54.639 | | 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)=-13476.810 E(kin)=947.876 temperature=78.382 | | Etotal =-14424.685 grad(E)=13.873 E(BOND)=740.105 E(ANGL)=375.911 | | E(DIHE)=1487.690 E(IMPR)=110.296 E(VDW )=1471.014 E(ELEC)=-18663.426 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=53.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.900 E(kin)=19.279 temperature=1.594 | | Etotal =90.095 grad(E)=0.413 E(BOND)=22.077 E(ANGL)=19.359 | | E(DIHE)=2.565 E(IMPR)=2.409 E(VDW )=21.084 E(ELEC)=75.216 | | E(HARM)=0.000 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13649.387 E(kin)=916.667 temperature=75.801 | | Etotal =-14566.054 grad(E)=13.086 E(BOND)=746.863 E(ANGL)=341.046 | | E(DIHE)=1475.297 E(IMPR)=109.057 E(VDW )=1644.884 E(ELEC)=-18934.257 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=50.243 | | 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)=-13638.650 E(kin)=910.830 temperature=75.318 | | Etotal =-14549.479 grad(E)=13.322 E(BOND)=731.435 E(ANGL)=360.510 | | E(DIHE)=1482.823 E(IMPR)=107.145 E(VDW )=1598.737 E(ELEC)=-18884.008 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=53.199 | | 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)=7.799 E(kin)=10.829 temperature=0.895 | | Etotal =11.362 grad(E)=0.221 E(BOND)=18.651 E(ANGL)=7.181 | | E(DIHE)=3.628 E(IMPR)=4.322 E(VDW )=41.250 E(ELEC)=46.315 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=1.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13557.730 E(kin)=929.353 temperature=76.850 | | Etotal =-14487.082 grad(E)=13.598 E(BOND)=735.770 E(ANGL)=368.210 | | E(DIHE)=1485.256 E(IMPR)=108.721 E(VDW )=1534.875 E(ELEC)=-18773.717 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=53.103 | | 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 100 steps ----------------------- | E(kin)+E(total)=108.491 E(kin)=24.240 temperature=2.004 | | Etotal =89.535 grad(E)=0.431 E(BOND)=20.891 E(ANGL)=16.507 | | E(DIHE)=3.974 E(IMPR)=3.837 E(VDW )=71.773 E(ELEC)=126.749 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13667.737 E(kin)=913.987 temperature=75.580 | | Etotal =-14581.724 grad(E)=13.163 E(BOND)=730.755 E(ANGL)=350.598 | | E(DIHE)=1484.812 E(IMPR)=112.614 E(VDW )=1612.045 E(ELEC)=-18924.193 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=51.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13661.936 E(kin)=909.377 temperature=75.198 | | Etotal =-14571.312 grad(E)=13.234 E(BOND)=730.766 E(ANGL)=358.318 | | E(DIHE)=1481.936 E(IMPR)=108.789 E(VDW )=1622.002 E(ELEC)=-18928.301 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=54.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.953 E(kin)=9.075 temperature=0.750 | | Etotal =10.514 grad(E)=0.204 E(BOND)=17.633 E(ANGL)=8.281 | | E(DIHE)=2.606 E(IMPR)=3.292 E(VDW )=12.115 E(ELEC)=21.662 | | E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13592.465 E(kin)=922.694 temperature=76.300 | | Etotal =-14515.159 grad(E)=13.477 E(BOND)=734.102 E(ANGL)=364.913 | | E(DIHE)=1484.150 E(IMPR)=108.743 E(VDW )=1563.918 E(ELEC)=-18825.245 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=53.500 | | 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)=101.371 E(kin)=22.535 temperature=1.864 | | Etotal =83.413 grad(E)=0.409 E(BOND)=20.004 E(ANGL)=15.042 | | E(DIHE)=3.904 E(IMPR)=3.665 E(VDW )=71.903 E(ELEC)=127.189 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=2.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13651.578 E(kin)=900.304 temperature=74.448 | | Etotal =-14551.881 grad(E)=13.315 E(BOND)=755.396 E(ANGL)=367.289 | | E(DIHE)=1483.652 E(IMPR)=103.780 E(VDW )=1578.643 E(ELEC)=-18897.883 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=56.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13661.801 E(kin)=904.704 temperature=74.812 | | Etotal =-14566.505 grad(E)=13.229 E(BOND)=727.329 E(ANGL)=358.451 | | E(DIHE)=1484.624 E(IMPR)=108.184 E(VDW )=1585.094 E(ELEC)=-18882.701 | | E(HARM)=0.000 E(CDIH)=0.420 E(NCS )=0.000 E(NOE )=52.095 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.696 E(kin)=7.454 temperature=0.616 | | Etotal =9.099 grad(E)=0.133 E(BOND)=18.846 E(ANGL)=6.470 | | E(DIHE)=1.301 E(IMPR)=3.412 E(VDW )=8.006 E(ELEC)=23.283 | | E(HARM)=0.000 E(CDIH)=0.227 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13609.799 E(kin)=918.197 temperature=75.928 | | Etotal =-14527.996 grad(E)=13.415 E(BOND)=732.409 E(ANGL)=363.297 | | E(DIHE)=1484.268 E(IMPR)=108.604 E(VDW )=1569.212 E(ELEC)=-18839.609 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=53.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.812 E(kin)=21.341 temperature=1.765 | | Etotal =75.719 grad(E)=0.376 E(BOND)=19.938 E(ANGL)=13.711 | | E(DIHE)=3.449 E(IMPR)=3.611 E(VDW )=63.069 E(ELEC)=113.522 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=2.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.01320 -0.00624 0.00726 ang. mom. [amu A/ps] : -19851.86139 -17219.28892 -23558.36466 kin. ener. [Kcal/mol] : 0.06447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-13943.923 E(kin)=607.958 temperature=50.273 | | Etotal =-14551.881 grad(E)=13.315 E(BOND)=755.396 E(ANGL)=367.289 | | E(DIHE)=1483.652 E(IMPR)=103.780 E(VDW )=1578.643 E(ELEC)=-18897.883 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=56.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14270.172 E(kin)=619.690 temperature=51.244 | | Etotal =-14889.863 grad(E)=11.117 E(BOND)=680.257 E(ANGL)=304.718 | | E(DIHE)=1482.090 E(IMPR)=101.384 E(VDW )=1586.229 E(ELEC)=-19093.644 | | E(HARM)=0.000 E(CDIH)=0.272 E(NCS )=0.000 E(NOE )=48.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14145.938 E(kin)=644.706 temperature=53.312 | | Etotal =-14790.644 grad(E)=11.536 E(BOND)=672.617 E(ANGL)=321.742 | | E(DIHE)=1483.998 E(IMPR)=98.524 E(VDW )=1544.302 E(ELEC)=-18963.667 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=51.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.287 E(kin)=21.448 temperature=1.774 | | Etotal =84.976 grad(E)=0.539 E(BOND)=22.380 E(ANGL)=16.193 | | E(DIHE)=2.176 E(IMPR)=2.497 E(VDW )=21.804 E(ELEC)=68.277 | | E(HARM)=0.000 E(CDIH)=0.160 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 532676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14312.736 E(kin)=606.411 temperature=50.145 | | Etotal =-14919.146 grad(E)=10.754 E(BOND)=678.721 E(ANGL)=296.655 | | E(DIHE)=1476.719 E(IMPR)=93.610 E(VDW )=1658.197 E(ELEC)=-19176.702 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=52.713 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14299.259 E(kin)=609.322 temperature=50.386 | | Etotal =-14908.581 grad(E)=10.869 E(BOND)=659.887 E(ANGL)=300.668 | | E(DIHE)=1478.344 E(IMPR)=96.154 E(VDW )=1625.201 E(ELEC)=-19123.756 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=54.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.866 E(kin)=8.119 temperature=0.671 | | Etotal =10.995 grad(E)=0.203 E(BOND)=20.583 E(ANGL)=6.921 | | E(DIHE)=1.242 E(IMPR)=3.115 E(VDW )=22.518 E(ELEC)=38.801 | | E(HARM)=0.000 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=4.066 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14222.598 E(kin)=627.014 temperature=51.849 | | Etotal =-14849.613 grad(E)=11.202 E(BOND)=666.252 E(ANGL)=311.205 | | E(DIHE)=1481.171 E(IMPR)=97.339 E(VDW )=1584.752 E(ELEC)=-19043.712 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=52.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.712 E(kin)=23.999 temperature=1.985 | | Etotal =84.547 grad(E)=0.527 E(BOND)=22.423 E(ANGL)=16.312 | | E(DIHE)=3.336 E(IMPR)=3.062 E(VDW )=46.124 E(ELEC)=97.420 | | E(HARM)=0.000 E(CDIH)=0.273 E(NCS )=0.000 E(NOE )=4.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14322.504 E(kin)=610.283 temperature=50.466 | | Etotal =-14932.787 grad(E)=10.634 E(BOND)=661.943 E(ANGL)=289.331 | | E(DIHE)=1483.895 E(IMPR)=96.131 E(VDW )=1618.521 E(ELEC)=-19138.193 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=54.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14323.335 E(kin)=605.917 temperature=50.105 | | Etotal =-14929.252 grad(E)=10.775 E(BOND)=659.373 E(ANGL)=304.124 | | E(DIHE)=1480.302 E(IMPR)=93.278 E(VDW )=1656.866 E(ELEC)=-19175.906 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=52.210 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.435 E(kin)=5.947 temperature=0.492 | | Etotal =6.705 grad(E)=0.121 E(BOND)=17.341 E(ANGL)=4.976 | | E(DIHE)=1.636 E(IMPR)=2.408 E(VDW )=21.865 E(ELEC)=28.707 | | E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14256.177 E(kin)=619.982 temperature=51.268 | | Etotal =-14876.159 grad(E)=11.060 E(BOND)=663.959 E(ANGL)=308.845 | | E(DIHE)=1480.881 E(IMPR)=95.986 E(VDW )=1608.790 E(ELEC)=-19087.776 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=52.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.850 E(kin)=22.241 temperature=1.839 | | Etotal =78.676 grad(E)=0.480 E(BOND)=21.117 E(ANGL)=14.028 | | E(DIHE)=2.912 E(IMPR)=3.442 E(VDW )=52.281 E(ELEC)=102.397 | | E(HARM)=0.000 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14314.190 E(kin)=594.237 temperature=49.139 | | Etotal =-14908.427 grad(E)=11.010 E(BOND)=669.432 E(ANGL)=311.356 | | E(DIHE)=1483.592 E(IMPR)=94.353 E(VDW )=1588.210 E(ELEC)=-19109.594 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=53.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14317.222 E(kin)=603.450 temperature=49.901 | | Etotal =-14920.672 grad(E)=10.805 E(BOND)=658.893 E(ANGL)=304.135 | | E(DIHE)=1485.153 E(IMPR)=94.597 E(VDW )=1593.973 E(ELEC)=-19109.011 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=50.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.659 E(kin)=4.800 temperature=0.397 | | Etotal =4.835 grad(E)=0.085 E(BOND)=16.008 E(ANGL)=5.272 | | E(DIHE)=0.964 E(IMPR)=2.188 E(VDW )=14.983 E(ELEC)=18.216 | | E(HARM)=0.000 E(CDIH)=0.359 E(NCS )=0.000 E(NOE )=2.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14271.438 E(kin)=615.849 temperature=50.926 | | Etotal =-14887.287 grad(E)=10.996 E(BOND)=662.692 E(ANGL)=307.667 | | E(DIHE)=1481.949 E(IMPR)=95.638 E(VDW )=1605.085 E(ELEC)=-19093.085 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=52.208 | | 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 200 steps ----------------------- | E(kin)+E(total)=88.778 E(kin)=20.688 temperature=1.711 | | Etotal =70.850 grad(E)=0.432 E(BOND)=20.083 E(ANGL)=12.598 | | E(DIHE)=3.165 E(IMPR)=3.232 E(VDW )=46.338 E(ELEC)=89.618 | | E(HARM)=0.000 E(CDIH)=0.302 E(NCS )=0.000 E(NOE )=3.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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 4057 SELRPN: 532 atoms have been selected out of 4057 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 4057 SELRPN: 532 atoms have been selected out of 4057 SELRPN: 532 atoms have been selected out of 4057 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 SELRPN: 4057 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 SELRPN: 2 atoms have been selected out of 4057 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 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 SELRPN: 6 atoms have been selected out of 4057 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 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 SELRPN: 1 atoms have been selected out of 4057 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 62 atoms have been selected out of 4057 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 SELRPN: 67 atoms have been selected out of 4057 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4057 atoms have been selected out of 4057 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= 12171 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/ps] : 0.01025 -0.00095 0.00504 ang. mom. [amu A/ps] : 34694.50270 40153.66143 -19977.61527 kin. ener. [Kcal/mol] : 0.03184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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)=-14599.036 E(kin)=309.391 temperature=25.584 | | Etotal =-14908.427 grad(E)=11.010 E(BOND)=669.432 E(ANGL)=311.356 | | E(DIHE)=1483.592 E(IMPR)=94.353 E(VDW )=1588.210 E(ELEC)=-19109.594 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=53.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14926.638 E(kin)=311.319 temperature=25.744 | | Etotal =-15237.957 grad(E)=7.790 E(BOND)=605.260 E(ANGL)=250.275 | | E(DIHE)=1481.433 E(IMPR)=85.817 E(VDW )=1638.914 E(ELEC)=-19354.542 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=54.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14806.559 E(kin)=342.195 temperature=28.297 | | Etotal =-15148.754 grad(E)=8.439 E(BOND)=601.731 E(ANGL)=261.233 | | E(DIHE)=1482.143 E(IMPR)=87.516 E(VDW )=1586.963 E(ELEC)=-19220.975 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=52.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.339 E(kin)=22.409 temperature=1.853 | | Etotal =83.061 grad(E)=0.723 E(BOND)=13.670 E(ANGL)=15.514 | | E(DIHE)=1.487 E(IMPR)=1.834 E(VDW )=26.810 E(ELEC)=80.309 | | E(HARM)=0.000 E(CDIH)=0.184 E(NCS )=0.000 E(NOE )=1.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14965.851 E(kin)=308.686 temperature=25.526 | | Etotal =-15274.537 grad(E)=7.326 E(BOND)=602.159 E(ANGL)=235.728 | | E(DIHE)=1480.691 E(IMPR)=85.042 E(VDW )=1721.703 E(ELEC)=-19450.263 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=49.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14950.556 E(kin)=306.953 temperature=25.383 | | Etotal =-15257.509 grad(E)=7.596 E(BOND)=591.999 E(ANGL)=245.368 | | E(DIHE)=1482.185 E(IMPR)=84.222 E(VDW )=1704.509 E(ELEC)=-19416.977 | | E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=50.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.566 E(kin)=7.160 temperature=0.592 | | Etotal =11.447 grad(E)=0.295 E(BOND)=9.502 E(ANGL)=5.085 | | E(DIHE)=0.539 E(IMPR)=1.635 E(VDW )=25.962 E(ELEC)=33.781 | | E(HARM)=0.000 E(CDIH)=0.154 E(NCS )=0.000 E(NOE )=2.252 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14878.558 E(kin)=324.574 temperature=26.840 | | Etotal =-15203.132 grad(E)=8.018 E(BOND)=596.865 E(ANGL)=253.300 | | E(DIHE)=1482.164 E(IMPR)=85.869 E(VDW )=1645.736 E(ELEC)=-19318.976 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=51.419 | | 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 100 steps ----------------------- | E(kin)+E(total)=101.359 E(kin)=24.233 temperature=2.004 | | Etotal =80.449 grad(E)=0.694 E(BOND)=12.738 E(ANGL)=14.007 | | E(DIHE)=1.119 E(IMPR)=2.394 E(VDW )=64.426 E(ELEC)=115.756 | | E(HARM)=0.000 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=1.971 | | 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 535534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14970.419 E(kin)=309.410 temperature=25.586 | | Etotal =-15279.829 grad(E)=7.298 E(BOND)=589.115 E(ANGL)=234.444 | | E(DIHE)=1481.148 E(IMPR)=84.746 E(VDW )=1674.926 E(ELEC)=-19395.152 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=50.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14973.137 E(kin)=302.931 temperature=25.050 | | Etotal =-15276.068 grad(E)=7.458 E(BOND)=590.045 E(ANGL)=240.475 | | E(DIHE)=1479.852 E(IMPR)=84.882 E(VDW )=1689.912 E(ELEC)=-19412.091 | | E(HARM)=0.000 E(CDIH)=0.458 E(NCS )=0.000 E(NOE )=50.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.617 E(kin)=5.677 temperature=0.469 | | Etotal =5.622 grad(E)=0.212 E(BOND)=7.995 E(ANGL)=3.843 | | E(DIHE)=0.736 E(IMPR)=1.202 E(VDW )=18.618 E(ELEC)=23.267 | | E(HARM)=0.000 E(CDIH)=0.244 E(NCS )=0.000 E(NOE )=1.717 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14910.084 E(kin)=317.360 temperature=26.243 | | Etotal =-15227.444 grad(E)=7.831 E(BOND)=594.592 E(ANGL)=249.025 | | E(DIHE)=1481.393 E(IMPR)=85.540 E(VDW )=1660.462 E(ELEC)=-19350.014 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=51.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.017 E(kin)=22.502 temperature=1.861 | | Etotal =74.212 grad(E)=0.637 E(BOND)=11.824 E(ANGL)=13.125 | | E(DIHE)=1.484 E(IMPR)=2.126 E(VDW )=57.588 E(ELEC)=105.072 | | E(HARM)=0.000 E(CDIH)=0.209 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14954.136 E(kin)=294.967 temperature=24.391 | | Etotal =-15249.104 grad(E)=7.743 E(BOND)=597.152 E(ANGL)=248.067 | | E(DIHE)=1479.001 E(IMPR)=84.352 E(VDW )=1666.075 E(ELEC)=-19377.309 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=52.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14965.186 E(kin)=300.163 temperature=24.821 | | Etotal =-15265.349 grad(E)=7.510 E(BOND)=589.881 E(ANGL)=247.478 | | E(DIHE)=1479.828 E(IMPR)=83.501 E(VDW )=1664.173 E(ELEC)=-19380.954 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=50.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.107 E(kin)=3.856 temperature=0.319 | | Etotal =7.270 grad(E)=0.146 E(BOND)=7.570 E(ANGL)=4.152 | | E(DIHE)=0.934 E(IMPR)=1.623 E(VDW )=3.489 E(ELEC)=7.338 | | E(HARM)=0.000 E(CDIH)=0.190 E(NCS )=0.000 E(NOE )=2.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14923.860 E(kin)=313.060 temperature=25.888 | | Etotal =-15236.920 grad(E)=7.751 E(BOND)=593.414 E(ANGL)=248.638 | | E(DIHE)=1481.002 E(IMPR)=85.030 E(VDW )=1661.390 E(ELEC)=-19357.749 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=50.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.883 E(kin)=20.950 temperature=1.732 | | Etotal =66.431 grad(E)=0.574 E(BOND)=11.106 E(ANGL)=11.574 | | E(DIHE)=1.526 E(IMPR)=2.197 E(VDW )=49.929 E(ELEC)=92.049 | | E(HARM)=0.000 E(CDIH)=0.205 E(NCS )=0.000 E(NOE )=2.017 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.27937 -20.28197 4.62345 velocity [A/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= 12171 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15249.104 grad(E)=7.743 E(BOND)=597.152 E(ANGL)=248.067 | | E(DIHE)=1479.001 E(IMPR)=84.352 E(VDW )=1666.075 E(ELEC)=-19377.309 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=52.852 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15256.675 grad(E)=7.403 E(BOND)=593.746 E(ANGL)=244.548 | | E(DIHE)=1479.022 E(IMPR)=83.788 E(VDW )=1665.948 E(ELEC)=-19377.266 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=52.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-15309.430 grad(E)=4.692 E(BOND)=568.401 E(ANGL)=221.004 | | E(DIHE)=1479.250 E(IMPR)=80.468 E(VDW )=1664.936 E(ELEC)=-19376.881 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=52.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15336.746 grad(E)=4.130 E(BOND)=548.947 E(ANGL)=212.645 | | E(DIHE)=1479.681 E(IMPR)=81.159 E(VDW )=1663.902 E(ELEC)=-19376.339 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=52.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15355.414 grad(E)=5.348 E(BOND)=531.589 E(ANGL)=209.872 | | E(DIHE)=1479.710 E(IMPR)=85.534 E(VDW )=1662.352 E(ELEC)=-19377.524 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=52.565 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15356.674 grad(E)=4.193 E(BOND)=533.986 E(ANGL)=210.180 | | E(DIHE)=1479.688 E(IMPR)=81.031 E(VDW )=1662.638 E(ELEC)=-19377.288 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=52.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-15378.260 grad(E)=2.381 E(BOND)=524.511 E(ANGL)=206.825 | | E(DIHE)=1479.500 E(IMPR)=76.849 E(VDW )=1660.698 E(ELEC)=-19379.427 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=52.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15378.410 grad(E)=2.568 E(BOND)=524.421 E(ANGL)=206.850 | | E(DIHE)=1479.491 E(IMPR)=77.148 E(VDW )=1660.541 E(ELEC)=-19379.621 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=52.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15385.874 grad(E)=2.655 E(BOND)=521.819 E(ANGL)=205.549 | | E(DIHE)=1479.351 E(IMPR)=77.109 E(VDW )=1659.394 E(ELEC)=-19381.469 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=51.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15385.928 grad(E)=2.440 E(BOND)=521.942 E(ANGL)=205.593 | | E(DIHE)=1479.359 E(IMPR)=76.622 E(VDW )=1659.480 E(ELEC)=-19381.325 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=51.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15395.748 grad(E)=1.882 E(BOND)=519.254 E(ANGL)=203.396 | | E(DIHE)=1479.456 E(IMPR)=76.074 E(VDW )=1658.256 E(ELEC)=-19384.136 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=51.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-15398.205 grad(E)=2.775 E(BOND)=518.816 E(ANGL)=202.491 | | E(DIHE)=1479.558 E(IMPR)=78.347 E(VDW )=1657.364 E(ELEC)=-19386.402 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=51.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15410.337 grad(E)=2.274 E(BOND)=519.301 E(ANGL)=200.734 | | E(DIHE)=1479.402 E(IMPR)=77.515 E(VDW )=1655.368 E(ELEC)=-19393.565 | | E(HARM)=0.000 E(CDIH)=0.494 E(NCS )=0.000 E(NOE )=50.413 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15410.339 grad(E)=2.247 E(BOND)=519.259 E(ANGL)=200.733 | | E(DIHE)=1479.403 E(IMPR)=77.442 E(VDW )=1655.388 E(ELEC)=-19393.480 | | E(HARM)=0.000 E(CDIH)=0.494 E(NCS )=0.000 E(NOE )=50.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-15420.555 grad(E)=1.853 E(BOND)=519.178 E(ANGL)=200.231 | | E(DIHE)=1479.203 E(IMPR)=76.635 E(VDW )=1653.875 E(ELEC)=-19400.198 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=50.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15421.453 grad(E)=2.428 E(BOND)=520.165 E(ANGL)=200.594 | | E(DIHE)=1479.138 E(IMPR)=77.730 E(VDW )=1653.375 E(ELEC)=-19402.849 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=49.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-15434.559 grad(E)=2.370 E(BOND)=521.975 E(ANGL)=199.501 | | E(DIHE)=1479.357 E(IMPR)=77.370 E(VDW )=1652.275 E(ELEC)=-19414.930 | | E(HARM)=0.000 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=49.553 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-15434.994 grad(E)=2.839 E(BOND)=522.959 E(ANGL)=199.715 | | E(DIHE)=1479.425 E(IMPR)=78.524 E(VDW )=1652.139 E(ELEC)=-19417.557 | | E(HARM)=0.000 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=49.475 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-15442.219 grad(E)=4.018 E(BOND)=526.791 E(ANGL)=200.099 | | E(DIHE)=1479.979 E(IMPR)=82.520 E(VDW )=1652.065 E(ELEC)=-19433.057 | | E(HARM)=0.000 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=49.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-15444.226 grad(E)=2.589 E(BOND)=524.743 E(ANGL)=199.476 | | E(DIHE)=1479.785 E(IMPR)=78.469 E(VDW )=1651.951 E(ELEC)=-19428.144 | | E(HARM)=0.000 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=49.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15453.189 grad(E)=1.723 E(BOND)=526.504 E(ANGL)=198.746 | | E(DIHE)=1479.804 E(IMPR)=76.698 E(VDW )=1652.094 E(ELEC)=-19436.313 | | E(HARM)=0.000 E(CDIH)=0.368 E(NCS )=0.000 E(NOE )=48.910 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15453.447 grad(E)=2.003 E(BOND)=527.357 E(ANGL)=198.792 | | E(DIHE)=1479.820 E(IMPR)=77.115 E(VDW )=1652.177 E(ELEC)=-19437.949 | | E(HARM)=0.000 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=48.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-15458.530 grad(E)=1.936 E(BOND)=528.428 E(ANGL)=197.702 | | E(DIHE)=1479.340 E(IMPR)=77.071 E(VDW )=1652.360 E(ELEC)=-19442.575 | | E(HARM)=0.000 E(CDIH)=0.410 E(NCS )=0.000 E(NOE )=48.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15458.561 grad(E)=1.789 E(BOND)=528.257 E(ANGL)=197.730 | | E(DIHE)=1479.372 E(IMPR)=76.830 E(VDW )=1652.338 E(ELEC)=-19442.238 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=48.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15463.161 grad(E)=1.513 E(BOND)=528.004 E(ANGL)=197.036 | | E(DIHE)=1479.230 E(IMPR)=76.267 E(VDW )=1652.322 E(ELEC)=-19445.119 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=48.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15463.238 grad(E)=1.714 E(BOND)=528.101 E(ANGL)=197.019 | | E(DIHE)=1479.214 E(IMPR)=76.542 E(VDW )=1652.333 E(ELEC)=-19445.541 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=48.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15469.485 grad(E)=1.261 E(BOND)=526.488 E(ANGL)=196.591 | | E(DIHE)=1479.241 E(IMPR)=75.301 E(VDW )=1652.303 E(ELEC)=-19448.429 | | E(HARM)=0.000 E(CDIH)=0.368 E(NCS )=0.000 E(NOE )=48.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-15471.100 grad(E)=1.814 E(BOND)=526.226 E(ANGL)=197.006 | | E(DIHE)=1479.307 E(IMPR)=75.760 E(VDW )=1652.426 E(ELEC)=-19450.809 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=48.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-15478.026 grad(E)=1.967 E(BOND)=524.105 E(ANGL)=197.681 | | E(DIHE)=1479.533 E(IMPR)=75.990 E(VDW )=1652.566 E(ELEC)=-19457.017 | | E(HARM)=0.000 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=48.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15478.126 grad(E)=1.748 E(BOND)=524.076 E(ANGL)=197.465 | | E(DIHE)=1479.499 E(IMPR)=75.579 E(VDW )=1652.518 E(ELEC)=-19456.360 | | E(HARM)=0.000 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=48.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-15479.657 grad(E)=3.198 E(BOND)=522.660 E(ANGL)=197.908 | | E(DIHE)=1479.416 E(IMPR)=78.376 E(VDW )=1653.059 E(ELEC)=-19460.448 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=49.049 | | 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= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-15481.821 grad(E)=1.646 E(BOND)=522.671 E(ANGL)=197.417 | | E(DIHE)=1479.440 E(IMPR)=75.327 E(VDW )=1652.764 E(ELEC)=-19458.684 | | E(HARM)=0.000 E(CDIH)=0.319 E(NCS )=0.000 E(NOE )=48.927 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-15485.443 grad(E)=1.286 E(BOND)=521.706 E(ANGL)=197.263 | | E(DIHE)=1479.250 E(IMPR)=74.649 E(VDW )=1653.037 E(ELEC)=-19460.748 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=49.073 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15485.483 grad(E)=1.423 E(BOND)=521.694 E(ANGL)=197.304 | | E(DIHE)=1479.230 E(IMPR)=74.781 E(VDW )=1653.078 E(ELEC)=-19460.987 | | E(HARM)=0.000 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=49.091 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15488.929 grad(E)=1.430 E(BOND)=521.361 E(ANGL)=196.242 | | E(DIHE)=1479.384 E(IMPR)=74.959 E(VDW )=1653.400 E(ELEC)=-19463.759 | | E(HARM)=0.000 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=49.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-15489.178 grad(E)=1.866 E(BOND)=521.433 E(ANGL)=195.990 | | E(DIHE)=1479.442 E(IMPR)=75.636 E(VDW )=1653.538 E(ELEC)=-19464.727 | | E(HARM)=0.000 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=49.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15493.898 grad(E)=1.182 E(BOND)=522.357 E(ANGL)=195.128 | | E(DIHE)=1479.473 E(IMPR)=74.753 E(VDW )=1654.310 E(ELEC)=-19469.469 | | E(HARM)=0.000 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=49.246 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15494.291 grad(E)=1.471 E(BOND)=523.112 E(ANGL)=195.050 | | E(DIHE)=1479.496 E(IMPR)=75.097 E(VDW )=1654.661 E(ELEC)=-19471.278 | | E(HARM)=0.000 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=49.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15498.535 grad(E)=1.128 E(BOND)=523.792 E(ANGL)=195.107 | | E(DIHE)=1479.402 E(IMPR)=74.762 E(VDW )=1655.616 E(ELEC)=-19476.775 | | E(HARM)=0.000 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=49.285 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15499.076 grad(E)=1.525 E(BOND)=524.591 E(ANGL)=195.443 | | E(DIHE)=1479.364 E(IMPR)=75.336 E(VDW )=1656.163 E(ELEC)=-19479.542 | | E(HARM)=0.000 E(CDIH)=0.272 E(NCS )=0.000 E(NOE )=49.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-15503.295 grad(E)=1.587 E(BOND)=525.783 E(ANGL)=196.200 | | E(DIHE)=1478.994 E(IMPR)=74.765 E(VDW )=1657.937 E(ELEC)=-19486.658 | | E(HARM)=0.000 E(CDIH)=0.254 E(NCS )=0.000 E(NOE )=49.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15503.355 grad(E)=1.411 E(BOND)=525.525 E(ANGL)=196.039 | | E(DIHE)=1479.029 E(IMPR)=74.563 E(VDW )=1657.731 E(ELEC)=-19485.912 | | E(HARM)=0.000 E(CDIH)=0.255 E(NCS )=0.000 E(NOE )=49.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-15506.531 grad(E)=1.839 E(BOND)=525.447 E(ANGL)=195.383 | | E(DIHE)=1478.894 E(IMPR)=74.764 E(VDW )=1659.424 E(ELEC)=-19490.288 | | E(HARM)=0.000 E(CDIH)=0.251 E(NCS )=0.000 E(NOE )=49.594 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15506.589 grad(E)=1.613 E(BOND)=525.356 E(ANGL)=195.392 | | E(DIHE)=1478.908 E(IMPR)=74.499 E(VDW )=1659.212 E(ELEC)=-19489.775 | | E(HARM)=0.000 E(CDIH)=0.249 E(NCS )=0.000 E(NOE )=49.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-15509.312 grad(E)=1.419 E(BOND)=525.924 E(ANGL)=194.987 | | E(DIHE)=1478.655 E(IMPR)=74.192 E(VDW )=1660.773 E(ELEC)=-19493.848 | | E(HARM)=0.000 E(CDIH)=0.272 E(NCS )=0.000 E(NOE )=49.733 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15509.381 grad(E)=1.207 E(BOND)=525.752 E(ANGL)=194.982 | | E(DIHE)=1478.688 E(IMPR)=73.968 E(VDW )=1660.549 E(ELEC)=-19493.298 | | E(HARM)=0.000 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=49.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15511.625 grad(E)=0.886 E(BOND)=525.882 E(ANGL)=194.706 | | E(DIHE)=1478.683 E(IMPR)=73.669 E(VDW )=1661.128 E(ELEC)=-19495.716 | | E(HARM)=0.000 E(CDIH)=0.263 E(NCS )=0.000 E(NOE )=49.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-15512.142 grad(E)=1.262 E(BOND)=526.314 E(ANGL)=194.727 | | E(DIHE)=1478.688 E(IMPR)=74.010 E(VDW )=1661.601 E(ELEC)=-19497.554 | | E(HARM)=0.000 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=49.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-15514.218 grad(E)=1.602 E(BOND)=526.527 E(ANGL)=195.136 | | E(DIHE)=1478.637 E(IMPR)=74.129 E(VDW )=1662.608 E(ELEC)=-19501.381 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=49.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-15514.355 grad(E)=1.258 E(BOND)=526.387 E(ANGL)=194.983 | | E(DIHE)=1478.645 E(IMPR)=73.744 E(VDW )=1662.395 E(ELEC)=-19500.623 | | E(HARM)=0.000 E(CDIH)=0.292 E(NCS )=0.000 E(NOE )=49.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15517.232 grad(E)=0.921 E(BOND)=525.420 E(ANGL)=194.788 | | E(DIHE)=1478.588 E(IMPR)=73.169 E(VDW )=1663.222 E(ELEC)=-19502.525 | | E(HARM)=0.000 E(CDIH)=0.303 E(NCS )=0.000 E(NOE )=49.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-15517.539 grad(E)=1.209 E(BOND)=525.301 E(ANGL)=194.874 | | E(DIHE)=1478.571 E(IMPR)=73.355 E(VDW )=1663.630 E(ELEC)=-19503.378 | | E(HARM)=0.000 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=49.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-15519.821 grad(E)=1.462 E(BOND)=524.040 E(ANGL)=193.726 | | E(DIHE)=1478.570 E(IMPR)=73.619 E(VDW )=1664.864 E(ELEC)=-19504.703 | | E(HARM)=0.000 E(CDIH)=0.306 E(NCS )=0.000 E(NOE )=49.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-15519.943 grad(E)=1.171 E(BOND)=524.147 E(ANGL)=193.848 | | E(DIHE)=1478.565 E(IMPR)=73.267 E(VDW )=1664.621 E(ELEC)=-19504.460 | | E(HARM)=0.000 E(CDIH)=0.306 E(NCS )=0.000 E(NOE )=49.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-15521.488 grad(E)=1.535 E(BOND)=523.546 E(ANGL)=192.811 | | E(DIHE)=1478.531 E(IMPR)=73.839 E(VDW )=1665.812 E(ELEC)=-19506.051 | | E(HARM)=0.000 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=49.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-15521.656 grad(E)=1.137 E(BOND)=523.576 E(ANGL)=192.986 | | E(DIHE)=1478.536 E(IMPR)=73.372 E(VDW )=1665.517 E(ELEC)=-19505.673 | | E(HARM)=0.000 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=49.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15523.307 grad(E)=0.947 E(BOND)=523.697 E(ANGL)=192.585 | | E(DIHE)=1478.358 E(IMPR)=73.439 E(VDW )=1666.572 E(ELEC)=-19507.971 | | E(HARM)=0.000 E(CDIH)=0.310 E(NCS )=0.000 E(NOE )=49.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15523.307 grad(E)=0.965 E(BOND)=523.707 E(ANGL)=192.582 | | E(DIHE)=1478.355 E(IMPR)=73.458 E(VDW )=1666.593 E(ELEC)=-19508.016 | | E(HARM)=0.000 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=49.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15525.022 grad(E)=0.707 E(BOND)=524.030 E(ANGL)=192.723 | | E(DIHE)=1478.360 E(IMPR)=73.339 E(VDW )=1667.416 E(ELEC)=-19510.899 | | E(HARM)=0.000 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=49.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-15525.447 grad(E)=1.011 E(BOND)=524.554 E(ANGL)=193.034 | | E(DIHE)=1478.370 E(IMPR)=73.688 E(VDW )=1668.108 E(ELEC)=-19513.214 | | E(HARM)=0.000 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=49.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-15527.812 grad(E)=1.048 E(BOND)=524.912 E(ANGL)=193.411 | | E(DIHE)=1478.442 E(IMPR)=73.450 E(VDW )=1669.880 E(ELEC)=-19517.829 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=49.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-15527.838 grad(E)=1.165 E(BOND)=525.024 E(ANGL)=193.500 | | E(DIHE)=1478.453 E(IMPR)=73.545 E(VDW )=1670.097 E(ELEC)=-19518.371 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=49.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15529.361 grad(E)=1.509 E(BOND)=525.502 E(ANGL)=193.350 | | E(DIHE)=1478.530 E(IMPR)=74.242 E(VDW )=1672.098 E(ELEC)=-19522.846 | | E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=49.398 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15529.592 grad(E)=1.062 E(BOND)=525.248 E(ANGL)=193.305 | | E(DIHE)=1478.506 E(IMPR)=73.656 E(VDW )=1671.546 E(ELEC)=-19521.655 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=49.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15531.299 grad(E)=0.839 E(BOND)=525.488 E(ANGL)=192.813 | | E(DIHE)=1478.443 E(IMPR)=73.772 E(VDW )=1672.799 E(ELEC)=-19524.340 | | E(HARM)=0.000 E(CDIH)=0.350 E(NCS )=0.000 E(NOE )=49.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15531.352 grad(E)=0.990 E(BOND)=525.622 E(ANGL)=192.757 | | E(DIHE)=1478.433 E(IMPR)=73.956 E(VDW )=1673.073 E(ELEC)=-19524.905 | | E(HARM)=0.000 E(CDIH)=0.348 E(NCS )=0.000 E(NOE )=49.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-15532.780 grad(E)=1.150 E(BOND)=526.178 E(ANGL)=192.475 | | E(DIHE)=1478.600 E(IMPR)=74.060 E(VDW )=1674.523 E(ELEC)=-19528.330 | | E(HARM)=0.000 E(CDIH)=0.336 E(NCS )=0.000 E(NOE )=49.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15532.787 grad(E)=1.074 E(BOND)=526.121 E(ANGL)=192.482 | | E(DIHE)=1478.588 E(IMPR)=73.990 E(VDW )=1674.426 E(ELEC)=-19528.107 | | E(HARM)=0.000 E(CDIH)=0.337 E(NCS )=0.000 E(NOE )=49.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15534.221 grad(E)=0.892 E(BOND)=526.660 E(ANGL)=192.417 | | E(DIHE)=1478.682 E(IMPR)=73.923 E(VDW )=1675.843 E(ELEC)=-19531.504 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=49.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15534.221 grad(E)=0.891 E(BOND)=526.659 E(ANGL)=192.417 | | E(DIHE)=1478.682 E(IMPR)=73.922 E(VDW )=1675.841 E(ELEC)=-19531.499 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=49.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15535.626 grad(E)=0.612 E(BOND)=526.440 E(ANGL)=192.137 | | E(DIHE)=1478.578 E(IMPR)=73.887 E(VDW )=1676.840 E(ELEC)=-19533.317 | | E(HARM)=0.000 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=49.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-15535.934 grad(E)=0.832 E(BOND)=526.505 E(ANGL)=192.060 | | E(DIHE)=1478.510 E(IMPR)=74.189 E(VDW )=1677.600 E(ELEC)=-19534.652 | | E(HARM)=0.000 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=49.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-15537.610 grad(E)=0.834 E(BOND)=525.269 E(ANGL)=191.838 | | E(DIHE)=1478.446 E(IMPR)=73.955 E(VDW )=1679.197 E(ELEC)=-19536.288 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=49.586 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-15537.634 grad(E)=0.940 E(BOND)=525.166 E(ANGL)=191.850 | | E(DIHE)=1478.439 E(IMPR)=74.009 E(VDW )=1679.420 E(ELEC)=-19536.509 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=49.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15538.413 grad(E)=1.482 E(BOND)=524.390 E(ANGL)=191.715 | | E(DIHE)=1478.344 E(IMPR)=74.188 E(VDW )=1681.526 E(ELEC)=-19538.706 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=49.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-15538.736 grad(E)=0.904 E(BOND)=524.564 E(ANGL)=191.698 | | E(DIHE)=1478.374 E(IMPR)=73.712 E(VDW )=1680.772 E(ELEC)=-19537.936 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=49.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15540.076 grad(E)=0.643 E(BOND)=524.488 E(ANGL)=191.435 | | E(DIHE)=1478.262 E(IMPR)=73.561 E(VDW )=1682.033 E(ELEC)=-19540.012 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=49.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-15540.214 grad(E)=0.837 E(BOND)=524.592 E(ANGL)=191.418 | | E(DIHE)=1478.217 E(IMPR)=73.684 E(VDW )=1682.604 E(ELEC)=-19540.926 | | E(HARM)=0.000 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=49.849 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-15540.927 grad(E)=1.365 E(BOND)=525.106 E(ANGL)=190.897 | | E(DIHE)=1478.134 E(IMPR)=74.297 E(VDW )=1684.029 E(ELEC)=-19543.691 | | E(HARM)=0.000 E(CDIH)=0.360 E(NCS )=0.000 E(NOE )=49.941 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-15541.093 grad(E)=0.918 E(BOND)=524.894 E(ANGL)=191.017 | | E(DIHE)=1478.157 E(IMPR)=73.837 E(VDW )=1683.590 E(ELEC)=-19542.855 | | E(HARM)=0.000 E(CDIH)=0.355 E(NCS )=0.000 E(NOE )=49.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15542.278 grad(E)=0.589 E(BOND)=525.287 E(ANGL)=190.552 | | E(DIHE)=1478.087 E(IMPR)=73.545 E(VDW )=1684.508 E(ELEC)=-19544.606 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=49.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-15542.442 grad(E)=0.757 E(BOND)=525.649 E(ANGL)=190.395 | | E(DIHE)=1478.055 E(IMPR)=73.588 E(VDW )=1685.015 E(ELEC)=-19545.541 | | E(HARM)=0.000 E(CDIH)=0.411 E(NCS )=0.000 E(NOE )=49.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-15543.729 grad(E)=0.572 E(BOND)=525.824 E(ANGL)=189.869 | | E(DIHE)=1478.235 E(IMPR)=73.487 E(VDW )=1685.870 E(ELEC)=-19547.468 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=50.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-15543.972 grad(E)=0.807 E(BOND)=526.152 E(ANGL)=189.654 | | E(DIHE)=1478.362 E(IMPR)=73.644 E(VDW )=1686.460 E(ELEC)=-19548.744 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=50.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-15545.026 grad(E)=1.137 E(BOND)=527.203 E(ANGL)=189.851 | | E(DIHE)=1478.472 E(IMPR)=73.744 E(VDW )=1687.987 E(ELEC)=-19552.749 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=50.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-15545.139 grad(E)=0.847 E(BOND)=526.872 E(ANGL)=189.752 | | E(DIHE)=1478.442 E(IMPR)=73.510 E(VDW )=1687.614 E(ELEC)=-19551.801 | | E(HARM)=0.000 E(CDIH)=0.381 E(NCS )=0.000 E(NOE )=50.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15546.065 grad(E)=1.016 E(BOND)=527.554 E(ANGL)=190.120 | | E(DIHE)=1478.580 E(IMPR)=73.639 E(VDW )=1688.853 E(ELEC)=-19555.210 | | E(HARM)=0.000 E(CDIH)=0.336 E(NCS )=0.000 E(NOE )=50.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-15546.106 grad(E)=0.829 E(BOND)=527.395 E(ANGL)=190.031 | | E(DIHE)=1478.555 E(IMPR)=73.493 E(VDW )=1688.635 E(ELEC)=-19554.627 | | E(HARM)=0.000 E(CDIH)=0.343 E(NCS )=0.000 E(NOE )=50.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15547.055 grad(E)=0.732 E(BOND)=527.585 E(ANGL)=190.218 | | E(DIHE)=1478.583 E(IMPR)=73.590 E(VDW )=1689.655 E(ELEC)=-19557.057 | | E(HARM)=0.000 E(CDIH)=0.327 E(NCS )=0.000 E(NOE )=50.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15547.056 grad(E)=0.753 E(BOND)=527.598 E(ANGL)=190.227 | | E(DIHE)=1478.584 E(IMPR)=73.608 E(VDW )=1689.687 E(ELEC)=-19557.129 | | E(HARM)=0.000 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=50.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-15547.951 grad(E)=0.707 E(BOND)=527.309 E(ANGL)=190.160 | | E(DIHE)=1478.581 E(IMPR)=73.647 E(VDW )=1690.583 E(ELEC)=-19558.616 | | E(HARM)=0.000 E(CDIH)=0.332 E(NCS )=0.000 E(NOE )=50.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-15547.967 grad(E)=0.809 E(BOND)=527.291 E(ANGL)=190.169 | | E(DIHE)=1478.581 E(IMPR)=73.725 E(VDW )=1690.725 E(ELEC)=-19558.847 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=50.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15548.925 grad(E)=0.732 E(BOND)=526.947 E(ANGL)=190.188 | | E(DIHE)=1478.518 E(IMPR)=73.649 E(VDW )=1691.942 E(ELEC)=-19560.618 | | E(HARM)=0.000 E(CDIH)=0.352 E(NCS )=0.000 E(NOE )=50.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15548.927 grad(E)=0.769 E(BOND)=526.940 E(ANGL)=190.197 | | E(DIHE)=1478.514 E(IMPR)=73.673 E(VDW )=1692.009 E(ELEC)=-19560.712 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=50.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15550.035 grad(E)=0.590 E(BOND)=526.756 E(ANGL)=190.301 | | E(DIHE)=1478.370 E(IMPR)=73.390 E(VDW )=1693.437 E(ELEC)=-19562.792 | | E(HARM)=0.000 E(CDIH)=0.354 E(NCS )=0.000 E(NOE )=50.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-15550.117 grad(E)=0.752 E(BOND)=526.774 E(ANGL)=190.392 | | E(DIHE)=1478.321 E(IMPR)=73.446 E(VDW )=1693.957 E(ELEC)=-19563.532 | | E(HARM)=0.000 E(CDIH)=0.356 E(NCS )=0.000 E(NOE )=50.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-15551.148 grad(E)=0.820 E(BOND)=526.832 E(ANGL)=190.837 | | E(DIHE)=1478.280 E(IMPR)=73.390 E(VDW )=1695.785 E(ELEC)=-19566.831 | | E(HARM)=0.000 E(CDIH)=0.338 E(NCS )=0.000 E(NOE )=50.222 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-15551.155 grad(E)=0.753 E(BOND)=526.804 E(ANGL)=190.785 | | E(DIHE)=1478.283 E(IMPR)=73.349 E(VDW )=1695.637 E(ELEC)=-19566.570 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=50.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15551.768 grad(E)=1.168 E(BOND)=526.665 E(ANGL)=191.099 | | E(DIHE)=1478.297 E(IMPR)=73.613 E(VDW )=1697.477 E(ELEC)=-19569.489 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=50.246 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15551.892 grad(E)=0.802 E(BOND)=526.647 E(ANGL)=190.975 | | E(DIHE)=1478.292 E(IMPR)=73.337 E(VDW )=1696.936 E(ELEC)=-19568.642 | | E(HARM)=0.000 E(CDIH)=0.327 E(NCS )=0.000 E(NOE )=50.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15552.731 grad(E)=0.572 E(BOND)=526.454 E(ANGL)=190.933 | | E(DIHE)=1478.259 E(IMPR)=73.176 E(VDW )=1698.372 E(ELEC)=-19570.488 | | E(HARM)=0.000 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=50.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15552.748 grad(E)=0.653 E(BOND)=526.454 E(ANGL)=190.946 | | E(DIHE)=1478.255 E(IMPR)=73.212 E(VDW )=1698.609 E(ELEC)=-19570.788 | | E(HARM)=0.000 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=50.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15553.541 grad(E)=0.502 E(BOND)=526.431 E(ANGL)=190.533 | | E(DIHE)=1478.322 E(IMPR)=73.218 E(VDW )=1699.745 E(ELEC)=-19572.324 | | E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=50.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-15553.705 grad(E)=0.718 E(BOND)=526.532 E(ANGL)=190.310 | | E(DIHE)=1478.372 E(IMPR)=73.412 E(VDW )=1700.559 E(ELEC)=-19573.407 | | E(HARM)=0.000 E(CDIH)=0.338 E(NCS )=0.000 E(NOE )=50.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-15554.538 grad(E)=0.883 E(BOND)=527.303 E(ANGL)=189.919 | | E(DIHE)=1478.311 E(IMPR)=73.790 E(VDW )=1702.440 E(ELEC)=-19576.721 | | E(HARM)=0.000 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=50.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15554.552 grad(E)=0.779 E(BOND)=527.190 E(ANGL)=189.949 | | E(DIHE)=1478.318 E(IMPR)=73.681 E(VDW )=1702.223 E(ELEC)=-19576.342 | | E(HARM)=0.000 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=50.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15555.494 grad(E)=0.603 E(BOND)=528.059 E(ANGL)=189.948 | | E(DIHE)=1478.301 E(IMPR)=73.606 E(VDW )=1703.836 E(ELEC)=-19579.565 | | E(HARM)=0.000 E(CDIH)=0.339 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-15555.506 grad(E)=0.672 E(BOND)=528.194 E(ANGL)=189.966 | | E(DIHE)=1478.300 E(IMPR)=73.654 E(VDW )=1704.042 E(ELEC)=-19579.970 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=49.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-15556.452 grad(E)=0.536 E(BOND)=528.518 E(ANGL)=190.104 | | E(DIHE)=1478.198 E(IMPR)=73.521 E(VDW )=1705.364 E(ELEC)=-19582.375 | | E(HARM)=0.000 E(CDIH)=0.322 E(NCS )=0.000 E(NOE )=49.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15556.580 grad(E)=0.733 E(BOND)=528.809 E(ANGL)=190.249 | | E(DIHE)=1478.148 E(IMPR)=73.605 E(VDW )=1706.071 E(ELEC)=-19583.636 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=49.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-15556.995 grad(E)=1.332 E(BOND)=528.989 E(ANGL)=190.193 | | E(DIHE)=1478.247 E(IMPR)=73.987 E(VDW )=1708.154 E(ELEC)=-19586.624 | | E(HARM)=0.000 E(CDIH)=0.310 E(NCS )=0.000 E(NOE )=49.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-15557.245 grad(E)=0.779 E(BOND)=528.850 E(ANGL)=190.173 | | E(DIHE)=1478.207 E(IMPR)=73.561 E(VDW )=1707.354 E(ELEC)=-19585.491 | | E(HARM)=0.000 E(CDIH)=0.312 E(NCS )=0.000 E(NOE )=49.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15558.046 grad(E)=0.547 E(BOND)=528.773 E(ANGL)=190.076 | | E(DIHE)=1478.198 E(IMPR)=73.419 E(VDW )=1708.664 E(ELEC)=-19587.230 | | E(HARM)=0.000 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=49.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15558.080 grad(E)=0.655 E(BOND)=528.803 E(ANGL)=190.079 | | E(DIHE)=1478.197 E(IMPR)=73.468 E(VDW )=1709.003 E(ELEC)=-19587.673 | | E(HARM)=0.000 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=49.718 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15558.865 grad(E)=0.497 E(BOND)=528.775 E(ANGL)=190.058 | | E(DIHE)=1478.148 E(IMPR)=73.516 E(VDW )=1710.149 E(ELEC)=-19589.566 | | E(HARM)=0.000 E(CDIH)=0.335 E(NCS )=0.000 E(NOE )=49.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-15558.959 grad(E)=0.664 E(BOND)=528.845 E(ANGL)=190.096 | | E(DIHE)=1478.128 E(IMPR)=73.680 E(VDW )=1710.715 E(ELEC)=-19590.486 | | E(HARM)=0.000 E(CDIH)=0.342 E(NCS )=0.000 E(NOE )=49.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-15559.824 grad(E)=0.723 E(BOND)=528.861 E(ANGL)=190.235 | | E(DIHE)=1478.177 E(IMPR)=73.866 E(VDW )=1712.404 E(ELEC)=-19593.420 | | E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=49.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15559.824 grad(E)=0.713 E(BOND)=528.857 E(ANGL)=190.231 | | E(DIHE)=1478.176 E(IMPR)=73.857 E(VDW )=1712.379 E(ELEC)=-19593.378 | | E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=49.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-15560.506 grad(E)=0.851 E(BOND)=528.677 E(ANGL)=190.139 | | E(DIHE)=1478.270 E(IMPR)=74.001 E(VDW )=1714.157 E(ELEC)=-19595.736 | | E(HARM)=0.000 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=49.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15560.538 grad(E)=0.693 E(BOND)=528.678 E(ANGL)=190.135 | | E(DIHE)=1478.252 E(IMPR)=73.881 E(VDW )=1713.842 E(ELEC)=-19595.324 | | E(HARM)=0.000 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=49.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15561.318 grad(E)=0.561 E(BOND)=528.362 E(ANGL)=189.962 | | E(DIHE)=1478.313 E(IMPR)=73.834 E(VDW )=1715.233 E(ELEC)=-19596.959 | | E(HARM)=0.000 E(CDIH)=0.296 E(NCS )=0.000 E(NOE )=49.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15561.334 grad(E)=0.643 E(BOND)=528.343 E(ANGL)=189.953 | | E(DIHE)=1478.324 E(IMPR)=73.880 E(VDW )=1715.467 E(ELEC)=-19597.229 | | E(HARM)=0.000 E(CDIH)=0.295 E(NCS )=0.000 E(NOE )=49.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-15561.874 grad(E)=0.834 E(BOND)=528.259 E(ANGL)=189.942 | | E(DIHE)=1478.372 E(IMPR)=73.883 E(VDW )=1716.919 E(ELEC)=-19599.161 | | E(HARM)=0.000 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=49.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15561.896 grad(E)=0.688 E(BOND)=528.251 E(ANGL)=189.931 | | E(DIHE)=1478.363 E(IMPR)=73.809 E(VDW )=1716.674 E(ELEC)=-19598.838 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=49.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-15562.512 grad(E)=0.552 E(BOND)=528.476 E(ANGL)=189.981 | | E(DIHE)=1478.377 E(IMPR)=73.669 E(VDW )=1717.950 E(ELEC)=-19600.893 | | E(HARM)=0.000 E(CDIH)=0.312 E(NCS )=0.000 E(NOE )=49.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15562.517 grad(E)=0.604 E(BOND)=528.514 E(ANGL)=189.996 | | E(DIHE)=1478.379 E(IMPR)=73.686 E(VDW )=1718.083 E(ELEC)=-19601.105 | | E(HARM)=0.000 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=49.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15563.135 grad(E)=0.464 E(BOND)=528.939 E(ANGL)=189.880 | | E(DIHE)=1478.469 E(IMPR)=73.736 E(VDW )=1719.172 E(ELEC)=-19603.265 | | E(HARM)=0.000 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=49.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15563.188 grad(E)=0.598 E(BOND)=529.155 E(ANGL)=189.863 | | E(DIHE)=1478.506 E(IMPR)=73.857 E(VDW )=1719.604 E(ELEC)=-19604.110 | | E(HARM)=0.000 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=49.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15563.940 grad(E)=0.519 E(BOND)=529.652 E(ANGL)=189.813 | | E(DIHE)=1478.374 E(IMPR)=73.776 E(VDW )=1721.071 E(ELEC)=-19606.557 | | E(HARM)=0.000 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=49.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-15563.958 grad(E)=0.601 E(BOND)=529.781 E(ANGL)=189.827 | | E(DIHE)=1478.351 E(IMPR)=73.810 E(VDW )=1721.341 E(ELEC)=-19607.000 | | E(HARM)=0.000 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=49.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-15564.502 grad(E)=0.868 E(BOND)=529.998 E(ANGL)=189.627 | | E(DIHE)=1478.249 E(IMPR)=74.036 E(VDW )=1722.945 E(ELEC)=-19609.357 | | E(HARM)=0.000 E(CDIH)=0.306 E(NCS )=0.000 E(NOE )=49.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-15564.553 grad(E)=0.661 E(BOND)=529.911 E(ANGL)=189.646 | | E(DIHE)=1478.271 E(IMPR)=73.882 E(VDW )=1722.577 E(ELEC)=-19608.824 | | E(HARM)=0.000 E(CDIH)=0.306 E(NCS )=0.000 E(NOE )=49.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15565.189 grad(E)=0.520 E(BOND)=530.050 E(ANGL)=189.471 | | E(DIHE)=1478.254 E(IMPR)=73.690 E(VDW )=1723.804 E(ELEC)=-19610.532 | | E(HARM)=0.000 E(CDIH)=0.315 E(NCS )=0.000 E(NOE )=49.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15565.193 grad(E)=0.556 E(BOND)=530.073 E(ANGL)=189.465 | | E(DIHE)=1478.252 E(IMPR)=73.698 E(VDW )=1723.899 E(ELEC)=-19610.662 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=49.764 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-15565.759 grad(E)=0.504 E(BOND)=530.228 E(ANGL)=189.490 | | E(DIHE)=1478.285 E(IMPR)=73.582 E(VDW )=1724.785 E(ELEC)=-19612.251 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=49.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-15565.807 grad(E)=0.658 E(BOND)=530.336 E(ANGL)=189.533 | | E(DIHE)=1478.300 E(IMPR)=73.617 E(VDW )=1725.133 E(ELEC)=-19612.866 | | E(HARM)=0.000 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=49.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15566.175 grad(E)=0.844 E(BOND)=530.537 E(ANGL)=189.643 | | E(DIHE)=1478.290 E(IMPR)=73.693 E(VDW )=1726.344 E(ELEC)=-19614.871 | | E(HARM)=0.000 E(CDIH)=0.334 E(NCS )=0.000 E(NOE )=49.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-15566.245 grad(E)=0.578 E(BOND)=530.448 E(ANGL)=189.592 | | E(DIHE)=1478.292 E(IMPR)=73.554 E(VDW )=1725.995 E(ELEC)=-19614.299 | | E(HARM)=0.000 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=49.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15566.742 grad(E)=0.405 E(BOND)=530.198 E(ANGL)=189.461 | | E(DIHE)=1478.338 E(IMPR)=73.466 E(VDW )=1726.644 E(ELEC)=-19615.033 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=49.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-15566.885 grad(E)=0.553 E(BOND)=530.070 E(ANGL)=189.400 | | E(DIHE)=1478.381 E(IMPR)=73.522 E(VDW )=1727.233 E(ELEC)=-19615.686 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=49.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-15567.440 grad(E)=0.528 E(BOND)=529.411 E(ANGL)=189.383 | | E(DIHE)=1478.454 E(IMPR)=73.509 E(VDW )=1728.288 E(ELEC)=-19616.639 | | E(HARM)=0.000 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=49.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15567.441 grad(E)=0.510 E(BOND)=529.428 E(ANGL)=189.380 | | E(DIHE)=1478.451 E(IMPR)=73.499 E(VDW )=1728.251 E(ELEC)=-19616.607 | | E(HARM)=0.000 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=49.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-15567.992 grad(E)=0.481 E(BOND)=529.069 E(ANGL)=189.524 | | E(DIHE)=1478.464 E(IMPR)=73.390 E(VDW )=1729.063 E(ELEC)=-19617.591 | | E(HARM)=0.000 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=49.764 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-15568.007 grad(E)=0.561 E(BOND)=529.032 E(ANGL)=189.569 | | E(DIHE)=1478.467 E(IMPR)=73.406 E(VDW )=1729.220 E(ELEC)=-19617.777 | | E(HARM)=0.000 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=49.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-15568.350 grad(E)=0.773 E(BOND)=529.119 E(ANGL)=189.868 | | E(DIHE)=1478.542 E(IMPR)=73.584 E(VDW )=1730.138 E(ELEC)=-19619.631 | | E(HARM)=0.000 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=49.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-15568.413 grad(E)=0.538 E(BOND)=529.064 E(ANGL)=189.766 | | E(DIHE)=1478.520 E(IMPR)=73.428 E(VDW )=1729.876 E(ELEC)=-19619.109 | | E(HARM)=0.000 E(CDIH)=0.323 E(NCS )=0.000 E(NOE )=49.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-15568.900 grad(E)=0.401 E(BOND)=529.205 E(ANGL)=189.851 | | E(DIHE)=1478.570 E(IMPR)=73.366 E(VDW )=1730.494 E(ELEC)=-19620.424 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=49.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-15568.947 grad(E)=0.514 E(BOND)=529.318 E(ANGL)=189.917 | | E(DIHE)=1478.592 E(IMPR)=73.405 E(VDW )=1730.757 E(ELEC)=-19620.972 | | E(HARM)=0.000 E(CDIH)=0.349 E(NCS )=0.000 E(NOE )=49.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-15569.320 grad(E)=0.754 E(BOND)=529.506 E(ANGL)=189.917 | | E(DIHE)=1478.582 E(IMPR)=73.431 E(VDW )=1731.527 E(ELEC)=-19622.298 | | E(HARM)=0.000 E(CDIH)=0.345 E(NCS )=0.000 E(NOE )=49.670 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-15569.341 grad(E)=0.609 E(BOND)=529.454 E(ANGL)=189.906 | | E(DIHE)=1478.583 E(IMPR)=73.367 E(VDW )=1731.382 E(ELEC)=-19622.052 | | E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=49.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-15569.776 grad(E)=0.463 E(BOND)=529.668 E(ANGL)=189.704 | | E(DIHE)=1478.595 E(IMPR)=73.345 E(VDW )=1732.004 E(ELEC)=-19623.094 | | E(HARM)=0.000 E(CDIH)=0.333 E(NCS )=0.000 E(NOE )=49.670 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15569.780 grad(E)=0.508 E(BOND)=529.704 E(ANGL)=189.687 | | E(DIHE)=1478.596 E(IMPR)=73.368 E(VDW )=1732.077 E(ELEC)=-19623.214 | | E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=49.670 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-15570.202 grad(E)=0.373 E(BOND)=529.966 E(ANGL)=189.477 | | E(DIHE)=1478.557 E(IMPR)=73.395 E(VDW )=1732.559 E(ELEC)=-19624.174 | | E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=49.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-15570.272 grad(E)=0.501 E(BOND)=530.177 E(ANGL)=189.381 | | E(DIHE)=1478.535 E(IMPR)=73.505 E(VDW )=1732.855 E(ELEC)=-19624.755 | | E(HARM)=0.000 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=49.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-15570.752 grad(E)=0.552 E(BOND)=530.526 E(ANGL)=189.540 | | E(DIHE)=1478.655 E(IMPR)=73.411 E(VDW )=1733.562 E(ELEC)=-19626.547 | | E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=49.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15570.752 grad(E)=0.555 E(BOND)=530.530 E(ANGL)=189.542 | | E(DIHE)=1478.656 E(IMPR)=73.412 E(VDW )=1733.566 E(ELEC)=-19626.559 | | E(HARM)=0.000 E(CDIH)=0.331 E(NCS )=0.000 E(NOE )=49.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-15571.109 grad(E)=0.647 E(BOND)=530.680 E(ANGL)=189.778 | | E(DIHE)=1478.607 E(IMPR)=73.384 E(VDW )=1734.270 E(ELEC)=-19627.957 | | E(HARM)=0.000 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=49.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-15571.135 grad(E)=0.510 E(BOND)=530.630 E(ANGL)=189.717 | | E(DIHE)=1478.616 E(IMPR)=73.328 E(VDW )=1734.124 E(ELEC)=-19627.671 | | E(HARM)=0.000 E(CDIH)=0.320 E(NCS )=0.000 E(NOE )=49.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15571.565 grad(E)=0.397 E(BOND)=530.463 E(ANGL)=189.568 | | E(DIHE)=1478.571 E(IMPR)=73.325 E(VDW )=1734.534 E(ELEC)=-19628.112 | | E(HARM)=0.000 E(CDIH)=0.306 E(NCS )=0.000 E(NOE )=49.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15571.605 grad(E)=0.514 E(BOND)=530.438 E(ANGL)=189.531 | | E(DIHE)=1478.554 E(IMPR)=73.387 E(VDW )=1734.706 E(ELEC)=-19628.293 | | E(HARM)=0.000 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=49.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-15571.850 grad(E)=0.806 E(BOND)=530.204 E(ANGL)=189.226 | | E(DIHE)=1478.531 E(IMPR)=73.587 E(VDW )=1735.237 E(ELEC)=-19628.669 | | E(HARM)=0.000 E(CDIH)=0.312 E(NCS )=0.000 E(NOE )=49.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-15571.919 grad(E)=0.535 E(BOND)=530.252 E(ANGL)=189.308 | | E(DIHE)=1478.538 E(IMPR)=73.424 E(VDW )=1735.065 E(ELEC)=-19628.550 | | E(HARM)=0.000 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=49.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15572.304 grad(E)=0.375 E(BOND)=530.065 E(ANGL)=189.135 | | E(DIHE)=1478.566 E(IMPR)=73.340 E(VDW )=1735.366 E(ELEC)=-19628.817 | | E(HARM)=0.000 E(CDIH)=0.328 E(NCS )=0.000 E(NOE )=49.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-15572.325 grad(E)=0.453 E(BOND)=530.033 E(ANGL)=189.099 | | E(DIHE)=1478.575 E(IMPR)=73.364 E(VDW )=1735.457 E(ELEC)=-19628.894 | | E(HARM)=0.000 E(CDIH)=0.335 E(NCS )=0.000 E(NOE )=49.707 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-15572.717 grad(E)=0.350 E(BOND)=529.898 E(ANGL)=189.078 | | E(DIHE)=1478.596 E(IMPR)=73.423 E(VDW )=1735.632 E(ELEC)=-19629.374 | | E(HARM)=0.000 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=49.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-15572.781 grad(E)=0.476 E(BOND)=529.867 E(ANGL)=189.100 | | E(DIHE)=1478.609 E(IMPR)=73.535 E(VDW )=1735.741 E(ELEC)=-19629.660 | | E(HARM)=0.000 E(CDIH)=0.323 E(NCS )=0.000 E(NOE )=49.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-15573.109 grad(E)=0.636 E(BOND)=529.727 E(ANGL)=189.232 | | E(DIHE)=1478.551 E(IMPR)=73.667 E(VDW )=1735.946 E(ELEC)=-19630.189 | | E(HARM)=0.000 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=49.666 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-15573.137 grad(E)=0.493 E(BOND)=529.736 E(ANGL)=189.188 | | E(DIHE)=1478.563 E(IMPR)=73.580 E(VDW )=1735.899 E(ELEC)=-19630.074 | | E(HARM)=0.000 E(CDIH)=0.297 E(NCS )=0.000 E(NOE )=49.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-15573.483 grad(E)=0.525 E(BOND)=529.689 E(ANGL)=189.080 | | E(DIHE)=1478.593 E(IMPR)=73.555 E(VDW )=1735.990 E(ELEC)=-19630.314 | | E(HARM)=0.000 E(CDIH)=0.285 E(NCS )=0.000 E(NOE )=49.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15573.483 grad(E)=0.511 E(BOND)=529.688 E(ANGL)=189.081 | | E(DIHE)=1478.592 E(IMPR)=73.550 E(VDW )=1735.988 E(ELEC)=-19630.307 | | E(HARM)=0.000 E(CDIH)=0.286 E(NCS )=0.000 E(NOE )=49.639 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-15573.784 grad(E)=0.511 E(BOND)=529.820 E(ANGL)=188.929 | | E(DIHE)=1478.621 E(IMPR)=73.573 E(VDW )=1736.042 E(ELEC)=-19630.678 | | E(HARM)=0.000 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=49.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15573.789 grad(E)=0.451 E(BOND)=529.796 E(ANGL)=188.941 | | E(DIHE)=1478.618 E(IMPR)=73.545 E(VDW )=1736.035 E(ELEC)=-19630.635 | | E(HARM)=0.000 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=49.618 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15574.114 grad(E)=0.352 E(BOND)=529.954 E(ANGL)=188.936 | | E(DIHE)=1478.564 E(IMPR)=73.549 E(VDW )=1736.079 E(ELEC)=-19631.109 | | E(HARM)=0.000 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=49.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-15574.159 grad(E)=0.473 E(BOND)=530.077 E(ANGL)=188.957 | | E(DIHE)=1478.536 E(IMPR)=73.612 E(VDW )=1736.106 E(ELEC)=-19631.363 | | E(HARM)=0.000 E(CDIH)=0.305 E(NCS )=0.000 E(NOE )=49.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-15574.421 grad(E)=0.585 E(BOND)=530.458 E(ANGL)=189.157 | | E(DIHE)=1478.572 E(IMPR)=73.580 E(VDW )=1736.185 E(ELEC)=-19632.263 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=49.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-15574.445 grad(E)=0.445 E(BOND)=530.356 E(ANGL)=189.102 | | E(DIHE)=1478.564 E(IMPR)=73.532 E(VDW )=1736.165 E(ELEC)=-19632.060 | | E(HARM)=0.000 E(CDIH)=0.300 E(NCS )=0.000 E(NOE )=49.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-15574.791 grad(E)=0.309 E(BOND)=530.540 E(ANGL)=189.137 | | E(DIHE)=1478.636 E(IMPR)=73.464 E(VDW )=1736.202 E(ELEC)=-19632.628 | | E(HARM)=0.000 E(CDIH)=0.288 E(NCS )=0.000 E(NOE )=49.569 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-15574.848 grad(E)=0.400 E(BOND)=530.706 E(ANGL)=189.191 | | E(DIHE)=1478.680 E(IMPR)=73.477 E(VDW )=1736.228 E(ELEC)=-19632.965 | | E(HARM)=0.000 E(CDIH)=0.282 E(NCS )=0.000 E(NOE )=49.553 | | 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= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-15575.200 grad(E)=0.451 E(BOND)=530.649 E(ANGL)=189.033 | | E(DIHE)=1478.666 E(IMPR)=73.634 E(VDW )=1736.244 E(ELEC)=-19633.223 | | E(HARM)=0.000 E(CDIH)=0.291 E(NCS )=0.000 E(NOE )=49.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15575.203 grad(E)=0.492 E(BOND)=530.653 E(ANGL)=189.024 | | E(DIHE)=1478.665 E(IMPR)=73.664 E(VDW )=1736.247 E(ELEC)=-19633.249 | | E(HARM)=0.000 E(CDIH)=0.292 E(NCS )=0.000 E(NOE )=49.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-15575.401 grad(E)=0.683 E(BOND)=530.497 E(ANGL)=189.094 | | E(DIHE)=1478.692 E(IMPR)=73.743 E(VDW )=1736.244 E(ELEC)=-19633.437 | | E(HARM)=0.000 E(CDIH)=0.294 E(NCS )=0.000 E(NOE )=49.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-15575.449 grad(E)=0.457 E(BOND)=530.525 E(ANGL)=189.060 | | E(DIHE)=1478.683 E(IMPR)=73.645 E(VDW )=1736.243 E(ELEC)=-19633.380 | | E(HARM)=0.000 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=49.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-15575.741 grad(E)=0.320 E(BOND)=530.317 E(ANGL)=189.218 | | E(DIHE)=1478.719 E(IMPR)=73.548 E(VDW )=1736.223 E(ELEC)=-19633.535 | | E(HARM)=0.000 E(CDIH)=0.282 E(NCS )=0.000 E(NOE )=49.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-15575.785 grad(E)=0.418 E(BOND)=530.233 E(ANGL)=189.328 | | E(DIHE)=1478.742 E(IMPR)=73.553 E(VDW )=1736.215 E(ELEC)=-19633.621 | | E(HARM)=0.000 E(CDIH)=0.277 E(NCS )=0.000 E(NOE )=49.489 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-15576.087 grad(E)=0.391 E(BOND)=529.998 E(ANGL)=189.413 | | E(DIHE)=1478.858 E(IMPR)=73.473 E(VDW )=1736.150 E(ELEC)=-19633.780 | | E(HARM)=0.000 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=49.523 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15576.089 grad(E)=0.423 E(BOND)=529.985 E(ANGL)=189.424 | | E(DIHE)=1478.869 E(IMPR)=73.479 E(VDW )=1736.144 E(ELEC)=-19633.794 | | E(HARM)=0.000 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=49.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-15576.317 grad(E)=0.527 E(BOND)=529.767 E(ANGL)=189.363 | | E(DIHE)=1478.822 E(IMPR)=73.483 E(VDW )=1735.988 E(ELEC)=-19633.608 | | E(HARM)=0.000 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=49.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-15576.332 grad(E)=0.417 E(BOND)=529.798 E(ANGL)=189.368 | | E(DIHE)=1478.831 E(IMPR)=73.444 E(VDW )=1736.018 E(ELEC)=-19633.646 | | E(HARM)=0.000 E(CDIH)=0.293 E(NCS )=0.000 E(NOE )=49.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-15576.625 grad(E)=0.321 E(BOND)=529.634 E(ANGL)=189.239 | | E(DIHE)=1478.798 E(IMPR)=73.381 E(VDW )=1735.773 E(ELEC)=-19633.352 | | E(HARM)=0.000 E(CDIH)=0.304 E(NCS )=0.000 E(NOE )=49.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-15576.644 grad(E)=0.396 E(BOND)=529.603 E(ANGL)=189.212 | | E(DIHE)=1478.789 E(IMPR)=73.395 E(VDW )=1735.694 E(ELEC)=-19633.254 | | E(HARM)=0.000 E(CDIH)=0.308 E(NCS )=0.000 E(NOE )=49.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-15576.929 grad(E)=0.468 E(BOND)=529.556 E(ANGL)=189.126 | | E(DIHE)=1478.757 E(IMPR)=73.368 E(VDW )=1735.358 E(ELEC)=-19633.023 | | E(HARM)=0.000 E(CDIH)=0.285 E(NCS )=0.000 E(NOE )=49.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15576.929 grad(E)=0.467 E(BOND)=529.556 E(ANGL)=189.126 | | E(DIHE)=1478.757 E(IMPR)=73.367 E(VDW )=1735.359 E(ELEC)=-19633.023 | | E(HARM)=0.000 E(CDIH)=0.285 E(NCS )=0.000 E(NOE )=49.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-15577.149 grad(E)=0.509 E(BOND)=529.683 E(ANGL)=189.156 | | E(DIHE)=1478.778 E(IMPR)=73.301 E(VDW )=1734.984 E(ELEC)=-19633.000 | | E(HARM)=0.000 E(CDIH)=0.270 E(NCS )=0.000 E(NOE )=49.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-15577.161 grad(E)=0.409 E(BOND)=529.649 E(ANGL)=189.144 | | E(DIHE)=1478.774 E(IMPR)=73.280 E(VDW )=1735.052 E(ELEC)=-19633.005 | | E(HARM)=0.000 E(CDIH)=0.273 E(NCS )=0.000 E(NOE )=49.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-15577.394 grad(E)=0.299 E(BOND)=529.765 E(ANGL)=189.250 | | E(DIHE)=1478.742 E(IMPR)=73.206 E(VDW )=1734.772 E(ELEC)=-19633.112 | | E(HARM)=0.000 E(CDIH)=0.280 E(NCS )=0.000 E(NOE )=49.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-15577.425 grad(E)=0.389 E(BOND)=529.850 E(ANGL)=189.318 | | E(DIHE)=1478.726 E(IMPR)=73.215 E(VDW )=1734.629 E(ELEC)=-19633.166 | | E(HARM)=0.000 E(CDIH)=0.285 E(NCS )=0.000 E(NOE )=49.717 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-15577.680 grad(E)=0.374 E(BOND)=530.023 E(ANGL)=189.345 | | E(DIHE)=1478.680 E(IMPR)=73.188 E(VDW )=1734.218 E(ELEC)=-19633.206 | | E(HARM)=0.000 E(CDIH)=0.296 E(NCS )=0.000 E(NOE )=49.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-15577.680 grad(E)=0.392 E(BOND)=530.035 E(ANGL)=189.348 | | E(DIHE)=1478.677 E(IMPR)=73.194 E(VDW )=1734.197 E(ELEC)=-19633.208 | | E(HARM)=0.000 E(CDIH)=0.297 E(NCS )=0.000 E(NOE )=49.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-15577.953 grad(E)=0.392 E(BOND)=530.150 E(ANGL)=189.287 | | E(DIHE)=1478.679 E(IMPR)=73.254 E(VDW )=1733.708 E(ELEC)=-19633.139 | | E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=49.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15577.954 grad(E)=0.418 E(BOND)=530.163 E(ANGL)=189.286 | | E(DIHE)=1478.679 E(IMPR)=73.269 E(VDW )=1733.673 E(ELEC)=-19633.134 | | E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=49.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.035, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.626 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.326 E(NOE)= 5.299 NOEPRI: RMS diff. = 0.035, #(violat.> 0.3)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.3)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.895 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.245 E(NOE)= 2.991 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.203 E(NOE)= 2.058 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.942 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.212 E(NOE)= 2.238 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.578 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.228 E(NOE)= 2.598 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.876 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.206 E(NOE)= 2.125 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.764 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.284 E(NOE)= 4.033 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.626 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.326 E(NOE)= 5.299 NOEPRI: RMS diff. = 0.035, #(violat.> 0.2)= 7 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(viol.> 0.2)= 7 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.755 ========== spectrum 1 restraint 6 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.895 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.245 E(NOE)= 2.991 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.177 E(NOE)= 1.568 ========== spectrum 1 restraint 29 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB2 R= 2.937 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.137 E(NOE)= 0.932 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.203 E(NOE)= 2.058 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.162 E(NOE)= 1.316 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.427 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.157 E(NOE)= 1.230 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.621 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.101 E(NOE)= 0.505 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.965 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.942 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.212 E(NOE)= 2.238 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.578 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.228 E(NOE)= 2.598 ========== spectrum 1 restraint 162 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HG R= 4.063 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.538 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.198 E(NOE)= 1.958 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.869 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.199 E(NOE)= 1.988 ========== spectrum 1 restraint 279 ========== set-i-atoms 4 ALA HN set-j-atoms 5 GLU HN R= 3.633 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 288 ========== set-i-atoms 54 GLN HA set-j-atoms 55 GLU HN R= 3.048 NOE= 0.00 (- 0.00/+ 2.93) Delta= -0.118 E(NOE)= 0.695 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.825 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.063 ========== spectrum 1 restraint 333 ========== set-i-atoms 39 ASP HB2 set-j-atoms 40 HIS HN R= 3.870 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 334 ========== set-i-atoms 47 LEU HN set-j-atoms 47 LEU HB1 R= 3.450 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.180 E(NOE)= 1.621 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.170 E(NOE)= 1.437 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.876 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.206 E(NOE)= 2.125 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.764 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.284 E(NOE)= 4.033 ========== spectrum 1 restraint 644 ========== set-i-atoms 23 ARG HD1 23 ARG HD2 set-j-atoms 24 TYR HN R= 5.108 NOE= 0.00 (- 0.00/+ 4.98) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.626 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.326 E(NOE)= 5.299 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.811 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.141 E(NOE)= 0.997 NOEPRI: RMS diff. = 0.035, #(violat.> 0.1)= 26 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.035, #(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 $RMS_NOE set to 0.354490E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.318 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.318140 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.745 1.808 -0.063 0.992 250.000 ( 23 CA | 23 C ) 1.474 1.525 -0.051 0.660 250.000 ( 24 N | 24 CA ) 1.399 1.458 -0.059 0.878 250.000 ( 40 CG | 40 CD2 ) 1.264 1.354 -0.090 2.027 250.000 ( 40 CA | 40 C ) 1.469 1.525 -0.056 0.776 250.000 ( 40 C | 41 N ) 1.260 1.329 -0.069 1.181 250.000 ( 53 N | 53 CA ) 1.398 1.458 -0.060 0.899 250.000 ( 68 ZN1 | 34 NE2 ) 1.931 2.000 -0.069 1.196 250.000 ( 68 ZN1 | 40 NE2 ) 1.927 2.000 -0.073 1.319 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201107E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CA | 3 CB | 3 HB1 ) 103.145 109.283 -6.138 0.574 50.000 ( 21 CA | 21 CB | 21 HB2 ) 117.569 109.283 8.285 1.046 50.000 ( 31 HG | 31 CG | 31 CD1 ) 103.105 108.128 -5.023 0.384 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 131.601 125.838 5.763 0.506 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 119.532 125.838 -6.307 0.606 50.000 ( 35 CA | 35 CB | 35 HB1 ) 103.744 109.283 -5.540 0.467 50.000 ( 38 CA | 38 CB | 38 HB1 ) 100.809 109.283 -8.474 1.094 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.819 108.120 -8.300 1.049 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 116.297 126.403 -10.106 1.556 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 136.104 126.436 9.668 1.424 50.000 ( 41 CB | 41 CA | 41 C ) 116.007 110.109 5.898 2.649 250.000 ( 41 HG1 | 41 CG | 41 HG2 ) 99.873 109.407 -9.534 1.385 50.000 ( 42 CB | 42 CG | 42 HG1 ) 103.227 108.724 -5.497 0.460 50.000 ( 43 HH11| 43 NH1 | 43 HH12) 114.772 120.002 -5.229 0.416 50.000 ( 47 HN | 47 N | 47 CA ) 114.056 119.237 -5.181 0.409 50.000 ( 47 CA | 47 CB | 47 HB2 ) 103.362 109.283 -5.921 0.534 50.000 ( 54 C | 55 N | 55 HN ) 114.051 119.249 -5.198 0.411 50.000 ( 56 N | 56 CA | 56 C ) 105.533 111.140 -5.607 2.394 250.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.540 111.000 6.540 3.257 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 101.892 111.000 -9.108 6.318 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 101.845 111.800 -9.955 7.546 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.223 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.22274 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -172.138 180.000 -7.862 1.883 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 172.993 180.000 7.007 1.496 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -174.362 180.000 -5.638 0.968 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.541 180.000 5.459 0.908 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.656 180.000 5.344 0.870 100.000 0 ( 33 CA | 33 C | 34 N | 34 CA ) 174.926 180.000 5.074 0.784 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 170.101 180.000 9.899 2.985 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -10.973 -0.024 10.950 10.956 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -6.109 0.005 6.114 3.416 300.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.676 180.000 -5.324 0.864 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 165.478 180.000 14.522 6.424 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.609 180.000 -7.391 1.664 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) 174.358 180.000 5.642 0.970 100.000 0 ( 40 ND1 | 40 CE1 | 40 NE2 | 68 ZN1 ) -174.954 180.000 -5.046 2.327 300.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 172.809 180.000 7.191 4.726 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.621 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.62068 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4057 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4057 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 77020 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1826.265 grad(E)=2.511 E(BOND)=41.236 E(ANGL)=149.842 | | E(DIHE)=295.736 E(IMPR)=73.269 E(VDW )=-160.782 E(ELEC)=-2275.674 | | E(HARM)=0.000 E(CDIH)=0.284 E(NCS )=0.000 E(NOE )=49.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4057 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_16.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= 4057 current= 0 HEAP: maximum use= 2261046 current use= 822672 X-PLOR: total CPU time= 715.6600 s X-PLOR: entry time at 23:05:44 23-Mar-05 X-PLOR: exit time at 23:17:40 23-Mar-05