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 23:05:39 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_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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_15.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 7350.22 COOR>REMARK E-NOE_restraints: 22.4455 COOR>REMARK E-CDIH_restraints: 0.831899 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.379264E-02 COOR>REMARK RMS-CDIH_restraints: 0.544834 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 2 8 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:02:29 created by user: COOR>ATOM 1 HA ASP 1 1.471 0.461 -2.012 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.392 0.760 -1.095 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: waterrefine15.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.250000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.100000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.772000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.950000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.949000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.500000 X-PLOR>evaluate ($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= 1063(MAXA= 36000) NBOND= 1071(MAXB= 36000) NTHETA= 1916(MAXT= 36000) NGRP= 77(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1711(MAXA= 36000) NBOND= 1503(MAXB= 36000) NTHETA= 2132(MAXT= 36000) NGRP= 293(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1114(MAXA= 36000) NBOND= 1105(MAXB= 36000) NTHETA= 1933(MAXT= 36000) NGRP= 94(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1762(MAXA= 36000) NBOND= 1537(MAXB= 36000) NTHETA= 2149(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1114(MAXA= 36000) NBOND= 1105(MAXB= 36000) NTHETA= 1933(MAXT= 36000) NGRP= 94(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1762(MAXA= 36000) NBOND= 1537(MAXB= 36000) NTHETA= 2149(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1114(MAXA= 36000) NBOND= 1105(MAXB= 36000) NTHETA= 1933(MAXT= 36000) NGRP= 94(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1762(MAXA= 36000) NBOND= 1537(MAXB= 36000) NTHETA= 2149(MAXT= 36000) NGRP= 310(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1195(MAXA= 36000) NBOND= 1159(MAXB= 36000) NTHETA= 1960(MAXT= 36000) NGRP= 121(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1843(MAXA= 36000) NBOND= 1591(MAXB= 36000) NTHETA= 2176(MAXT= 36000) NGRP= 337(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1384(MAXA= 36000) NBOND= 1285(MAXB= 36000) NTHETA= 2023(MAXT= 36000) NGRP= 184(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2032(MAXA= 36000) NBOND= 1717(MAXB= 36000) NTHETA= 2239(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1486(MAXA= 36000) NBOND= 1353(MAXB= 36000) NTHETA= 2057(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2134(MAXA= 36000) NBOND= 1785(MAXB= 36000) NTHETA= 2273(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1642(MAXA= 36000) NBOND= 1457(MAXB= 36000) NTHETA= 2109(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2290(MAXA= 36000) NBOND= 1889(MAXB= 36000) NTHETA= 2325(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1642(MAXA= 36000) NBOND= 1457(MAXB= 36000) NTHETA= 2109(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2290(MAXA= 36000) NBOND= 1889(MAXB= 36000) NTHETA= 2325(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1642(MAXA= 36000) NBOND= 1457(MAXB= 36000) NTHETA= 2109(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2290(MAXA= 36000) NBOND= 1889(MAXB= 36000) NTHETA= 2325(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 1961(MAXB= 36000) NTHETA= 2361(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1927(MAXA= 36000) NBOND= 1647(MAXB= 36000) NTHETA= 2204(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2575(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 2420(MAXT= 36000) NGRP= 581(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1930(MAXA= 36000) NBOND= 1649(MAXB= 36000) NTHETA= 2205(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2578(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 2421(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1930(MAXA= 36000) NBOND= 1649(MAXB= 36000) NTHETA= 2205(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2578(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 2421(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1930(MAXA= 36000) NBOND= 1649(MAXB= 36000) NTHETA= 2205(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2578(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 2421(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1930(MAXA= 36000) NBOND= 1649(MAXB= 36000) NTHETA= 2205(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2578(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 2421(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1981(MAXA= 36000) NBOND= 1683(MAXB= 36000) NTHETA= 2222(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2629(MAXA= 36000) NBOND= 2115(MAXB= 36000) NTHETA= 2438(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 1695(MAXB= 36000) NTHETA= 2228(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2127(MAXB= 36000) NTHETA= 2444(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2086(MAXA= 36000) NBOND= 1753(MAXB= 36000) NTHETA= 2257(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2734(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 2473(MAXT= 36000) NGRP= 634(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2896(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 2527(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2896(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 2527(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2248(MAXA= 36000) NBOND= 1861(MAXB= 36000) NTHETA= 2311(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2896(MAXA= 36000) NBOND= 2293(MAXB= 36000) NTHETA= 2527(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2413(MAXA= 36000) NBOND= 1971(MAXB= 36000) NTHETA= 2366(MAXT= 36000) NGRP= 527(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3061(MAXA= 36000) NBOND= 2403(MAXB= 36000) NTHETA= 2582(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2659(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 2448(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3307(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 2664(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2245(MAXB= 36000) NTHETA= 2503(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 2719(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2833(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 2506(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3481(MAXA= 36000) NBOND= 2683(MAXB= 36000) NTHETA= 2722(MAXT= 36000) NGRP= 883(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2932(MAXA= 36000) NBOND= 2317(MAXB= 36000) NTHETA= 2539(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 2749(MAXB= 36000) NTHETA= 2755(MAXT= 36000) NGRP= 916(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2457(MAXB= 36000) NTHETA= 2609(MAXT= 36000) NGRP= 770(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3790(MAXA= 36000) NBOND= 2889(MAXB= 36000) NTHETA= 2825(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2611(MAXB= 36000) NTHETA= 2686(MAXT= 36000) NGRP= 847(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3043(MAXB= 36000) NTHETA= 2902(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 2708(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 2924(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 2708(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 2924(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 2708(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 2924(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 2708(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 2924(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2655(MAXB= 36000) NTHETA= 2708(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4087(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 2924(MAXT= 36000) NGRP= 1085(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3466(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 2717(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4114(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 2933(MAXT= 36000) NGRP= 1094(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4189(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 2958(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4189(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 2958(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 2742(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4189(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 2958(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3688(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 2791(MAXT= 36000) NGRP= 952(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3253(MAXB= 36000) NTHETA= 3007(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3871(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 2852(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3068(MAXT= 36000) NGRP= 1229(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 2871(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 3087(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 2871(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 3413(MAXB= 36000) NTHETA= 3087(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3982(MAXA= 36000) NBOND= 3017(MAXB= 36000) NTHETA= 2889(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4630(MAXA= 36000) NBOND= 3449(MAXB= 36000) NTHETA= 3105(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4162(MAXA= 36000) NBOND= 3137(MAXB= 36000) NTHETA= 2949(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 3165(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 1375(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(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= 4309(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 2998(MAXT= 36000) NGRP= 1159(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 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 0 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 1 atoms have been selected out of 4309 %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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 3 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 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 4309 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4309 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4309 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4309 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3267 atoms have been selected out of 4309 SELRPN: 3267 atoms have been selected out of 4309 SELRPN: 3267 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4309 SELRPN: 1042 atoms have been selected out of 4309 SELRPN: 1042 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9801 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 377157 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7171.157 grad(E)=21.934 E(BOND)=527.779 E(ANGL)=299.970 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1117.861 E(ELEC)=-9683.368 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7258.335 grad(E)=21.028 E(BOND)=533.013 E(ANGL)=307.413 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1109.445 E(ELEC)=-9774.807 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7366.953 grad(E)=20.780 E(BOND)=609.104 E(ANGL)=414.022 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1085.960 E(ELEC)=-10042.642 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7510.237 grad(E)=20.150 E(BOND)=718.663 E(ANGL)=347.115 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1067.870 E(ELEC)=-10210.487 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7569.619 grad(E)=20.329 E(BOND)=915.265 E(ANGL)=307.507 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1048.581 E(ELEC)=-10407.576 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7765.515 grad(E)=20.119 E(BOND)=949.398 E(ANGL)=309.460 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1051.627 E(ELEC)=-10642.602 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7900.189 grad(E)=21.113 E(BOND)=1217.366 E(ANGL)=327.953 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1069.939 E(ELEC)=-11082.049 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8220.717 grad(E)=22.812 E(BOND)=1111.830 E(ANGL)=385.630 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1117.834 E(ELEC)=-11402.613 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8221.227 grad(E)=22.595 E(BOND)=1111.344 E(ANGL)=376.436 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1115.043 E(ELEC)=-11390.653 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8587.703 grad(E)=21.280 E(BOND)=1072.055 E(ANGL)=358.464 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1155.657 E(ELEC)=-11740.481 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8587.990 grad(E)=21.362 E(BOND)=1074.361 E(ANGL)=363.708 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1157.577 E(ELEC)=-11750.239 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8723.555 grad(E)=20.741 E(BOND)=844.031 E(ANGL)=349.552 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1149.900 E(ELEC)=-11633.641 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8735.181 grad(E)=20.171 E(BOND)=880.265 E(ANGL)=326.327 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1151.152 E(ELEC)=-11659.527 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8798.187 grad(E)=19.897 E(BOND)=803.794 E(ANGL)=311.188 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1150.495 E(ELEC)=-11630.266 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8814.736 grad(E)=20.117 E(BOND)=757.962 E(ANGL)=316.061 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1150.377 E(ELEC)=-11605.739 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8869.548 grad(E)=20.311 E(BOND)=697.484 E(ANGL)=387.501 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1138.998 E(ELEC)=-11660.134 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8872.751 grad(E)=20.071 E(BOND)=706.339 E(ANGL)=363.231 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1140.888 E(ELEC)=-11649.811 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8957.775 grad(E)=19.986 E(BOND)=668.727 E(ANGL)=359.985 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1136.130 E(ELEC)=-11689.219 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9050.127 grad(E)=20.639 E(BOND)=674.170 E(ANGL)=363.735 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1134.824 E(ELEC)=-11789.458 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9242.976 grad(E)=20.905 E(BOND)=802.969 E(ANGL)=346.250 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1118.622 E(ELEC)=-12077.419 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-9244.507 grad(E)=21.085 E(BOND)=823.445 E(ANGL)=352.647 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1118.489 E(ELEC)=-12105.691 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 377366 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9335.594 grad(E)=20.716 E(BOND)=1095.064 E(ANGL)=344.509 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1093.748 E(ELEC)=-12435.518 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9372.484 grad(E)=19.941 E(BOND)=968.536 E(ANGL)=313.263 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1099.875 E(ELEC)=-12320.760 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9412.864 grad(E)=19.811 E(BOND)=915.139 E(ANGL)=312.598 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1097.878 E(ELEC)=-12305.082 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-9436.973 grad(E)=20.003 E(BOND)=862.700 E(ANGL)=319.189 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1095.215 E(ELEC)=-12280.679 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-9481.459 grad(E)=20.476 E(BOND)=805.518 E(ANGL)=360.188 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1107.163 E(ELEC)=-12320.932 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-9486.807 grad(E)=20.102 E(BOND)=815.981 E(ANGL)=337.918 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1103.764 E(ELEC)=-12311.073 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9557.085 grad(E)=20.067 E(BOND)=785.767 E(ANGL)=346.618 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1126.012 E(ELEC)=-12382.085 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9570.426 grad(E)=20.336 E(BOND)=786.925 E(ANGL)=362.859 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1146.114 E(ELEC)=-12432.927 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-9611.421 grad(E)=20.478 E(BOND)=760.441 E(ANGL)=337.893 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1164.229 E(ELEC)=-12440.587 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-9624.944 grad(E)=19.915 E(BOND)=765.387 E(ANGL)=323.447 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1157.615 E(ELEC)=-12437.996 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-9666.016 grad(E)=19.802 E(BOND)=773.650 E(ANGL)=319.330 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1164.217 E(ELEC)=-12489.817 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-9727.700 grad(E)=20.176 E(BOND)=865.260 E(ANGL)=334.970 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1197.000 E(ELEC)=-12691.533 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-9736.284 grad(E)=21.106 E(BOND)=1033.033 E(ANGL)=376.280 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1263.475 E(ELEC)=-12975.675 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-9784.022 grad(E)=20.024 E(BOND)=930.972 E(ANGL)=329.720 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1227.031 E(ELEC)=-12838.348 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-9853.103 grad(E)=19.851 E(BOND)=856.376 E(ANGL)=316.179 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1247.927 E(ELEC)=-12840.189 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-9867.401 grad(E)=20.115 E(BOND)=823.382 E(ANGL)=319.914 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1264.031 E(ELEC)=-12841.331 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-9907.142 grad(E)=20.455 E(BOND)=796.707 E(ANGL)=368.682 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1296.770 E(ELEC)=-12935.903 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-9924.212 grad(E)=19.941 E(BOND)=794.511 E(ANGL)=333.333 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1284.542 E(ELEC)=-12903.201 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-9967.147 grad(E)=19.808 E(BOND)=741.621 E(ANGL)=333.042 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1264.336 E(ELEC)=-12872.748 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- 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 4309 X-PLOR> vector do (refx=x) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4309 SELRPN: 0 atoms have been selected out of 4309 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12927 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 377870 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 =-9967.147 grad(E)=19.808 E(BOND)=741.621 E(ANGL)=333.042 | | E(DIHE)=494.108 E(IMPR)=49.217 E(VDW )=1264.336 E(ELEC)=-12872.748 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9972.480 grad(E)=19.408 E(BOND)=724.839 E(ANGL)=331.872 | | E(DIHE)=494.077 E(IMPR)=63.511 E(VDW )=1263.318 E(ELEC)=-12873.328 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=22.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10132.090 grad(E)=16.210 E(BOND)=589.404 E(ANGL)=321.923 | | E(DIHE)=493.800 E(IMPR)=64.206 E(VDW )=1254.262 E(ELEC)=-12878.547 | | E(HARM)=0.048 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=22.049 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10489.631 grad(E)=8.118 E(BOND)=330.086 E(ANGL)=288.407 | | E(DIHE)=492.404 E(IMPR)=69.013 E(VDW )=1212.190 E(ELEC)=-12904.054 | | E(HARM)=1.425 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=20.347 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-10618.637 grad(E)=4.976 E(BOND)=272.644 E(ANGL)=280.336 | | E(DIHE)=491.647 E(IMPR)=67.778 E(VDW )=1177.402 E(ELEC)=-12929.334 | | E(HARM)=1.908 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=18.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-10645.901 grad(E)=6.306 E(BOND)=288.182 E(ANGL)=280.375 | | E(DIHE)=491.148 E(IMPR)=67.398 E(VDW )=1154.171 E(ELEC)=-12947.518 | | E(HARM)=2.629 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=17.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-10789.072 grad(E)=4.660 E(BOND)=296.287 E(ANGL)=237.770 | | E(DIHE)=489.461 E(IMPR)=70.335 E(VDW )=1096.497 E(ELEC)=-12998.615 | | E(HARM)=4.467 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=14.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-10847.295 grad(E)=7.190 E(BOND)=376.514 E(ANGL)=210.958 | | E(DIHE)=487.570 E(IMPR)=74.536 E(VDW )=1040.609 E(ELEC)=-13057.775 | | E(HARM)=8.360 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=11.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 377929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-10962.165 grad(E)=8.716 E(BOND)=470.234 E(ANGL)=202.119 | | E(DIHE)=481.957 E(IMPR)=83.278 E(VDW )=938.363 E(ELEC)=-13169.110 | | E(HARM)=23.011 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=6.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-10989.374 grad(E)=5.890 E(BOND)=398.639 E(ANGL)=192.631 | | E(DIHE)=483.576 E(IMPR)=80.178 E(VDW )=964.954 E(ELEC)=-13135.773 | | E(HARM)=17.529 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=7.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-11082.030 grad(E)=5.282 E(BOND)=355.611 E(ANGL)=188.702 | | E(DIHE)=480.808 E(IMPR)=83.271 E(VDW )=933.221 E(ELEC)=-13156.417 | | E(HARM)=25.067 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=7.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-11084.397 grad(E)=5.846 E(BOND)=358.936 E(ANGL)=190.469 | | E(DIHE)=480.307 E(IMPR)=83.963 E(VDW )=927.884 E(ELEC)=-13160.228 | | E(HARM)=26.739 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=6.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-11161.477 grad(E)=5.402 E(BOND)=319.110 E(ANGL)=189.251 | | E(DIHE)=478.384 E(IMPR)=85.893 E(VDW )=900.945 E(ELEC)=-13178.455 | | E(HARM)=36.370 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-11164.149 grad(E)=4.483 E(BOND)=312.990 E(ANGL)=187.711 | | E(DIHE)=478.676 E(IMPR)=85.491 E(VDW )=904.855 E(ELEC)=-13175.666 | | E(HARM)=34.721 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-11225.094 grad(E)=3.040 E(BOND)=282.569 E(ANGL)=188.786 | | E(DIHE)=477.318 E(IMPR)=86.923 E(VDW )=885.350 E(ELEC)=-13195.830 | | E(HARM)=43.028 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-11230.329 grad(E)=3.867 E(BOND)=285.322 E(ANGL)=191.838 | | E(DIHE)=476.804 E(IMPR)=87.652 E(VDW )=878.320 E(ELEC)=-13203.648 | | E(HARM)=46.673 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-11287.333 grad(E)=3.362 E(BOND)=273.988 E(ANGL)=191.228 | | E(DIHE)=475.049 E(IMPR)=91.968 E(VDW )=856.580 E(ELEC)=-13241.881 | | E(HARM)=59.175 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=6.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-11288.877 grad(E)=3.931 E(BOND)=278.560 E(ANGL)=192.945 | | E(DIHE)=474.719 E(IMPR)=92.944 E(VDW )=852.736 E(ELEC)=-13249.235 | | E(HARM)=61.881 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11347.541 grad(E)=3.773 E(BOND)=286.740 E(ANGL)=191.593 | | E(DIHE)=473.784 E(IMPR)=95.526 E(VDW )=831.851 E(ELEC)=-13312.240 | | E(HARM)=78.651 E(CDIH)=0.179 E(NCS )=0.000 E(NOE )=6.375 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11347.543 grad(E)=3.797 E(BOND)=287.075 E(ANGL)=191.652 | | E(DIHE)=473.778 E(IMPR)=95.549 E(VDW )=831.727 E(ELEC)=-13312.654 | | E(HARM)=78.773 E(CDIH)=0.178 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-11403.736 grad(E)=3.335 E(BOND)=302.287 E(ANGL)=188.739 | | E(DIHE)=473.156 E(IMPR)=96.849 E(VDW )=822.749 E(ELEC)=-13387.178 | | E(HARM)=92.510 E(CDIH)=0.211 E(NCS )=0.000 E(NOE )=6.941 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11403.773 grad(E)=3.422 E(BOND)=303.704 E(ANGL)=188.950 | | E(DIHE)=473.142 E(IMPR)=96.908 E(VDW )=822.557 E(ELEC)=-13389.115 | | E(HARM)=92.906 E(CDIH)=0.213 E(NCS )=0.000 E(NOE )=6.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-11439.144 grad(E)=3.895 E(BOND)=326.807 E(ANGL)=188.845 | | E(DIHE)=472.225 E(IMPR)=97.073 E(VDW )=819.349 E(ELEC)=-13459.105 | | E(HARM)=107.293 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=7.997 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-11441.046 grad(E)=3.101 E(BOND)=315.842 E(ANGL)=187.707 | | E(DIHE)=472.387 E(IMPR)=96.906 E(VDW )=819.748 E(ELEC)=-13446.188 | | E(HARM)=104.447 E(CDIH)=0.332 E(NCS )=0.000 E(NOE )=7.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11481.500 grad(E)=2.411 E(BOND)=315.531 E(ANGL)=177.227 | | E(DIHE)=472.174 E(IMPR)=95.907 E(VDW )=821.170 E(ELEC)=-13485.055 | | E(HARM)=112.754 E(CDIH)=0.411 E(NCS )=0.000 E(NOE )=8.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-11486.114 grad(E)=3.248 E(BOND)=325.666 E(ANGL)=175.291 | | E(DIHE)=472.093 E(IMPR)=95.660 E(VDW )=822.273 E(ELEC)=-13503.387 | | E(HARM)=117.106 E(CDIH)=0.468 E(NCS )=0.000 E(NOE )=8.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-11533.584 grad(E)=3.492 E(BOND)=324.483 E(ANGL)=166.218 | | E(DIHE)=471.873 E(IMPR)=94.087 E(VDW )=828.102 E(ELEC)=-13557.096 | | E(HARM)=128.962 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=9.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11533.690 grad(E)=3.659 E(BOND)=325.881 E(ANGL)=166.312 | | E(DIHE)=471.866 E(IMPR)=94.056 E(VDW )=828.465 E(ELEC)=-13559.750 | | E(HARM)=129.620 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=9.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 378054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-11574.461 grad(E)=3.442 E(BOND)=318.744 E(ANGL)=169.086 | | E(DIHE)=471.324 E(IMPR)=91.298 E(VDW )=832.780 E(ELEC)=-13614.080 | | E(HARM)=146.176 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=9.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11575.300 grad(E)=2.985 E(BOND)=315.300 E(ANGL)=167.609 | | E(DIHE)=471.386 E(IMPR)=91.566 E(VDW )=832.081 E(ELEC)=-13607.315 | | E(HARM)=143.943 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=9.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11610.049 grad(E)=2.373 E(BOND)=296.370 E(ANGL)=166.535 | | E(DIHE)=470.993 E(IMPR)=89.781 E(VDW )=835.206 E(ELEC)=-13633.747 | | E(HARM)=154.912 E(CDIH)=0.154 E(NCS )=0.000 E(NOE )=9.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-11612.718 grad(E)=3.038 E(BOND)=296.976 E(ANGL)=167.848 | | E(DIHE)=470.852 E(IMPR)=89.240 E(VDW )=836.574 E(ELEC)=-13643.382 | | E(HARM)=159.207 E(CDIH)=0.146 E(NCS )=0.000 E(NOE )=9.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11646.068 grad(E)=3.300 E(BOND)=292.297 E(ANGL)=171.316 | | E(DIHE)=470.045 E(IMPR)=86.244 E(VDW )=843.333 E(ELEC)=-13693.474 | | E(HARM)=174.136 E(CDIH)=0.196 E(NCS )=0.000 E(NOE )=9.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-11646.455 grad(E)=2.964 E(BOND)=289.975 E(ANGL)=170.388 | | E(DIHE)=470.120 E(IMPR)=86.480 E(VDW )=842.607 E(ELEC)=-13688.614 | | E(HARM)=172.589 E(CDIH)=0.184 E(NCS )=0.000 E(NOE )=9.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-11685.098 grad(E)=2.686 E(BOND)=294.113 E(ANGL)=170.386 | | E(DIHE)=468.795 E(IMPR)=85.645 E(VDW )=845.819 E(ELEC)=-13747.613 | | E(HARM)=187.839 E(CDIH)=0.258 E(NCS )=0.000 E(NOE )=9.659 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11686.697 grad(E)=3.287 E(BOND)=300.789 E(ANGL)=171.941 | | E(DIHE)=468.479 E(IMPR)=85.667 E(VDW )=846.850 E(ELEC)=-13762.351 | | E(HARM)=191.941 E(CDIH)=0.299 E(NCS )=0.000 E(NOE )=9.688 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11723.035 grad(E)=3.192 E(BOND)=314.447 E(ANGL)=175.332 | | E(DIHE)=466.722 E(IMPR)=85.610 E(VDW )=851.262 E(ELEC)=-13842.410 | | E(HARM)=215.401 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=10.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-11723.398 grad(E)=2.886 E(BOND)=310.630 E(ANGL)=174.355 | | E(DIHE)=466.874 E(IMPR)=85.501 E(VDW )=850.753 E(ELEC)=-13835.145 | | E(HARM)=213.138 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=9.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11754.755 grad(E)=2.359 E(BOND)=321.702 E(ANGL)=174.591 | | E(DIHE)=465.439 E(IMPR)=86.435 E(VDW )=854.049 E(ELEC)=-13896.273 | | E(HARM)=228.727 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=10.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-11755.157 grad(E)=2.632 E(BOND)=325.812 E(ANGL)=175.211 | | E(DIHE)=465.261 E(IMPR)=86.616 E(VDW )=854.560 E(ELEC)=-13904.058 | | E(HARM)=230.828 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=10.183 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12927 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11985.985 grad(E)=2.702 E(BOND)=325.812 E(ANGL)=175.211 | | E(DIHE)=465.261 E(IMPR)=86.616 E(VDW )=854.560 E(ELEC)=-13904.058 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=10.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11994.406 grad(E)=1.962 E(BOND)=319.022 E(ANGL)=173.829 | | E(DIHE)=465.215 E(IMPR)=86.569 E(VDW )=854.164 E(ELEC)=-13903.703 | | E(HARM)=0.007 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=10.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12001.817 grad(E)=2.079 E(BOND)=314.045 E(ANGL)=171.784 | | E(DIHE)=465.115 E(IMPR)=86.495 E(VDW )=853.336 E(ELEC)=-13902.933 | | E(HARM)=0.073 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=9.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12016.407 grad(E)=1.582 E(BOND)=304.212 E(ANGL)=167.440 | | E(DIHE)=464.935 E(IMPR)=86.285 E(VDW )=852.556 E(ELEC)=-13901.920 | | E(HARM)=0.184 E(CDIH)=0.295 E(NCS )=0.000 E(NOE )=9.606 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12022.984 grad(E)=2.431 E(BOND)=300.752 E(ANGL)=164.181 | | E(DIHE)=464.725 E(IMPR)=86.202 E(VDW )=851.698 E(ELEC)=-13900.644 | | E(HARM)=0.471 E(CDIH)=0.265 E(NCS )=0.000 E(NOE )=9.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12046.552 grad(E)=2.247 E(BOND)=289.156 E(ANGL)=161.071 | | E(DIHE)=464.387 E(IMPR)=86.564 E(VDW )=850.448 E(ELEC)=-13909.075 | | E(HARM)=1.442 E(CDIH)=0.310 E(NCS )=0.000 E(NOE )=9.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12046.839 grad(E)=2.505 E(BOND)=289.506 E(ANGL)=161.321 | | E(DIHE)=464.351 E(IMPR)=86.677 E(VDW )=850.334 E(ELEC)=-13910.114 | | E(HARM)=1.613 E(CDIH)=0.335 E(NCS )=0.000 E(NOE )=9.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12070.491 grad(E)=2.386 E(BOND)=292.809 E(ANGL)=165.162 | | E(DIHE)=463.773 E(IMPR)=87.888 E(VDW )=847.972 E(ELEC)=-13941.262 | | E(HARM)=3.758 E(CDIH)=0.210 E(NCS )=0.000 E(NOE )=9.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12070.493 grad(E)=2.367 E(BOND)=292.643 E(ANGL)=165.084 | | E(DIHE)=463.778 E(IMPR)=87.873 E(VDW )=847.988 E(ELEC)=-13941.000 | | E(HARM)=3.735 E(CDIH)=0.210 E(NCS )=0.000 E(NOE )=9.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12092.248 grad(E)=2.160 E(BOND)=301.964 E(ANGL)=170.779 | | E(DIHE)=463.232 E(IMPR)=89.756 E(VDW )=847.719 E(ELEC)=-13982.240 | | E(HARM)=6.580 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=9.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12092.272 grad(E)=2.233 E(BOND)=302.822 E(ANGL)=171.112 | | E(DIHE)=463.214 E(IMPR)=89.834 E(VDW )=847.724 E(ELEC)=-13983.671 | | E(HARM)=6.698 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=9.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12113.914 grad(E)=2.179 E(BOND)=318.112 E(ANGL)=174.108 | | E(DIHE)=462.945 E(IMPR)=90.432 E(VDW )=850.127 E(ELEC)=-14029.427 | | E(HARM)=10.155 E(CDIH)=0.239 E(NCS )=0.000 E(NOE )=9.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12114.271 grad(E)=2.467 E(BOND)=322.462 E(ANGL)=174.974 | | E(DIHE)=462.909 E(IMPR)=90.535 E(VDW )=850.527 E(ELEC)=-14036.079 | | E(HARM)=10.742 E(CDIH)=0.254 E(NCS )=0.000 E(NOE )=9.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-12138.041 grad(E)=2.432 E(BOND)=335.171 E(ANGL)=178.804 | | E(DIHE)=462.284 E(IMPR)=91.111 E(VDW )=854.977 E(ELEC)=-14086.047 | | E(HARM)=16.011 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=9.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12138.161 grad(E)=2.613 E(BOND)=337.432 E(ANGL)=179.388 | | E(DIHE)=462.239 E(IMPR)=91.162 E(VDW )=855.348 E(ELEC)=-14089.865 | | E(HARM)=16.474 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=9.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 378466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-12168.480 grad(E)=2.227 E(BOND)=335.036 E(ANGL)=184.431 | | E(DIHE)=461.335 E(IMPR)=90.658 E(VDW )=860.509 E(ELEC)=-14133.406 | | E(HARM)=23.769 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=8.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-12170.807 grad(E)=2.887 E(BOND)=340.032 E(ANGL)=188.384 | | E(DIHE)=461.020 E(IMPR)=90.547 E(VDW )=862.609 E(ELEC)=-14149.413 | | E(HARM)=26.894 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=8.420 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12203.253 grad(E)=2.973 E(BOND)=331.558 E(ANGL)=197.332 | | E(DIHE)=460.244 E(IMPR)=89.988 E(VDW )=869.855 E(ELEC)=-14200.962 | | E(HARM)=40.072 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=7.883 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12203.255 grad(E)=2.952 E(BOND)=331.441 E(ANGL)=197.232 | | E(DIHE)=460.249 E(IMPR)=89.989 E(VDW )=869.799 E(ELEC)=-14200.593 | | E(HARM)=39.967 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=7.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12237.986 grad(E)=2.678 E(BOND)=316.202 E(ANGL)=202.373 | | E(DIHE)=459.298 E(IMPR)=88.800 E(VDW )=879.249 E(ELEC)=-14247.471 | | E(HARM)=55.667 E(CDIH)=0.311 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12238.157 grad(E)=2.869 E(BOND)=316.926 E(ANGL)=203.132 | | E(DIHE)=459.227 E(IMPR)=88.740 E(VDW )=880.017 E(ELEC)=-14251.055 | | E(HARM)=56.990 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=7.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12270.924 grad(E)=2.929 E(BOND)=305.674 E(ANGL)=201.635 | | E(DIHE)=458.152 E(IMPR)=87.881 E(VDW )=893.210 E(ELEC)=-14300.917 | | E(HARM)=75.565 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12270.924 grad(E)=2.917 E(BOND)=305.617 E(ANGL)=201.620 | | E(DIHE)=458.156 E(IMPR)=87.884 E(VDW )=893.154 E(ELEC)=-14300.712 | | E(HARM)=75.483 E(CDIH)=0.239 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(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 =-12306.356 grad(E)=2.832 E(BOND)=308.991 E(ANGL)=193.181 | | E(DIHE)=457.616 E(IMPR)=86.446 E(VDW )=908.510 E(ELEC)=-14366.221 | | E(HARM)=96.526 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=8.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12306.585 grad(E)=3.069 E(BOND)=311.433 E(ANGL)=192.908 | | E(DIHE)=457.570 E(IMPR)=86.346 E(VDW )=909.909 E(ELEC)=-14371.983 | | E(HARM)=98.529 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=8.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12344.231 grad(E)=2.827 E(BOND)=324.325 E(ANGL)=182.900 | | E(DIHE)=456.715 E(IMPR)=85.374 E(VDW )=926.927 E(ELEC)=-14454.317 | | E(HARM)=124.379 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=8.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12344.349 grad(E)=2.988 E(BOND)=326.569 E(ANGL)=182.741 | | E(DIHE)=456.667 E(IMPR)=85.336 E(VDW )=927.986 E(ELEC)=-14459.224 | | E(HARM)=126.037 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=8.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 379029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12369.052 grad(E)=3.171 E(BOND)=348.890 E(ANGL)=174.062 | | E(DIHE)=455.947 E(IMPR)=84.821 E(VDW )=943.837 E(ELEC)=-14541.372 | | E(HARM)=153.903 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=9.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-12371.676 grad(E)=2.309 E(BOND)=337.304 E(ANGL)=174.594 | | E(DIHE)=456.109 E(IMPR)=84.862 E(VDW )=939.941 E(ELEC)=-14521.841 | | E(HARM)=146.945 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=9.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12391.879 grad(E)=1.889 E(BOND)=339.921 E(ANGL)=170.415 | | E(DIHE)=455.950 E(IMPR)=84.255 E(VDW )=945.768 E(ELEC)=-14557.702 | | E(HARM)=159.288 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=9.843 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-12393.086 grad(E)=2.377 E(BOND)=344.669 E(ANGL)=169.879 | | E(DIHE)=455.902 E(IMPR)=84.118 E(VDW )=947.660 E(ELEC)=-14568.920 | | E(HARM)=163.310 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12412.607 grad(E)=2.409 E(BOND)=340.236 E(ANGL)=168.966 | | E(DIHE)=454.872 E(IMPR)=83.812 E(VDW )=955.625 E(ELEC)=-14606.660 | | E(HARM)=179.680 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=10.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12412.764 grad(E)=2.202 E(BOND)=339.265 E(ANGL)=168.735 | | E(DIHE)=454.956 E(IMPR)=83.816 E(VDW )=954.944 E(ELEC)=-14603.551 | | E(HARM)=178.279 E(CDIH)=0.355 E(NCS )=0.000 E(NOE )=10.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12430.678 grad(E)=1.923 E(BOND)=324.950 E(ANGL)=168.688 | | E(DIHE)=453.968 E(IMPR)=83.768 E(VDW )=961.165 E(ELEC)=-14625.245 | | E(HARM)=190.821 E(CDIH)=0.425 E(NCS )=0.000 E(NOE )=10.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12430.745 grad(E)=2.042 E(BOND)=324.839 E(ANGL)=168.881 | | E(DIHE)=453.905 E(IMPR)=83.776 E(VDW )=961.587 E(ELEC)=-14626.658 | | E(HARM)=191.668 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=10.811 | | E(COUP)=0.000 E(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 =-12447.527 grad(E)=2.029 E(BOND)=313.960 E(ANGL)=169.861 | | E(DIHE)=453.243 E(IMPR)=84.680 E(VDW )=966.241 E(ELEC)=-14649.277 | | E(HARM)=202.159 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=10.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12447.655 grad(E)=2.212 E(BOND)=314.032 E(ANGL)=170.207 | | E(DIHE)=453.181 E(IMPR)=84.776 E(VDW )=966.713 E(ELEC)=-14651.437 | | E(HARM)=203.201 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=10.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12467.832 grad(E)=1.886 E(BOND)=311.942 E(ANGL)=173.821 | | E(DIHE)=452.085 E(IMPR)=85.575 E(VDW )=968.661 E(ELEC)=-14685.287 | | E(HARM)=213.731 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=10.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12468.652 grad(E)=2.279 E(BOND)=314.344 E(ANGL)=175.606 | | E(DIHE)=451.823 E(IMPR)=85.810 E(VDW )=969.251 E(ELEC)=-14693.652 | | E(HARM)=216.470 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=10.577 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12486.337 grad(E)=2.379 E(BOND)=329.686 E(ANGL)=181.318 | | E(DIHE)=450.475 E(IMPR)=87.043 E(VDW )=969.127 E(ELEC)=-14743.946 | | E(HARM)=229.364 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=9.837 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4309 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09150 -13.07611 -24.54130 velocity [A/ps] : -0.01478 0.00357 -0.00211 ang. mom. [amu A/ps] : 83617.48737 -98722.51927 52640.31862 kin. ener. [Kcal/mol] : 0.06065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09150 -13.07611 -24.54130 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)=-11460.787 E(kin)=1254.915 temperature=97.703 | | Etotal =-12715.702 grad(E)=2.461 E(BOND)=329.686 E(ANGL)=181.318 | | E(DIHE)=450.475 E(IMPR)=87.043 E(VDW )=969.127 E(ELEC)=-14743.946 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=9.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10290.219 E(kin)=1122.564 temperature=87.398 | | Etotal =-11412.783 grad(E)=15.669 E(BOND)=713.287 E(ANGL)=415.446 | | E(DIHE)=450.250 E(IMPR)=97.156 E(VDW )=930.550 E(ELEC)=-14473.861 | | E(HARM)=436.572 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=16.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10733.478 E(kin)=1095.329 temperature=85.278 | | Etotal =-11828.807 grad(E)=12.722 E(BOND)=558.351 E(ANGL)=346.701 | | E(DIHE)=449.957 E(IMPR)=90.918 E(VDW )=992.618 E(ELEC)=-14618.167 | | E(HARM)=336.241 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=13.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=372.379 E(kin)=131.171 temperature=10.212 | | Etotal =307.547 grad(E)=2.340 E(BOND)=71.577 E(ANGL)=59.007 | | E(DIHE)=2.107 E(IMPR)=3.326 E(VDW )=34.809 E(ELEC)=99.272 | | E(HARM)=152.358 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10443.475 E(kin)=1297.419 temperature=101.012 | | Etotal =-11740.894 grad(E)=14.710 E(BOND)=552.593 E(ANGL)=412.916 | | E(DIHE)=450.587 E(IMPR)=96.369 E(VDW )=1042.435 E(ELEC)=-14704.620 | | E(HARM)=392.699 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=15.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10344.812 E(kin)=1316.344 temperature=102.485 | | Etotal =-11661.157 grad(E)=13.843 E(BOND)=584.905 E(ANGL)=385.475 | | E(DIHE)=450.370 E(IMPR)=97.176 E(VDW )=982.777 E(ELEC)=-14611.015 | | E(HARM)=433.980 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=14.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.803 E(kin)=99.274 temperature=7.729 | | Etotal =109.906 grad(E)=1.737 E(BOND)=72.389 E(ANGL)=49.274 | | E(DIHE)=0.463 E(IMPR)=0.579 E(VDW )=31.292 E(ELEC)=77.469 | | E(HARM)=27.500 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.780 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10539.145 E(kin)=1205.837 temperature=93.882 | | Etotal =-11744.982 grad(E)=13.282 E(BOND)=571.628 E(ANGL)=366.088 | | E(DIHE)=450.164 E(IMPR)=94.047 E(VDW )=987.697 E(ELEC)=-14614.591 | | E(HARM)=385.111 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=13.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=329.224 E(kin)=160.445 temperature=12.492 | | Etotal =245.681 grad(E)=2.135 E(BOND)=73.198 E(ANGL)=57.712 | | E(DIHE)=1.539 E(IMPR)=3.935 E(VDW )=33.461 E(ELEC)=89.112 | | E(HARM)=119.887 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=1.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10449.367 E(kin)=1360.976 temperature=105.960 | | Etotal =-11810.344 grad(E)=12.270 E(BOND)=526.987 E(ANGL)=356.799 | | E(DIHE)=455.285 E(IMPR)=95.894 E(VDW )=936.313 E(ELEC)=-14598.934 | | E(HARM)=402.498 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=12.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10441.522 E(kin)=1287.221 temperature=100.218 | | Etotal =-11728.743 grad(E)=13.508 E(BOND)=569.824 E(ANGL)=373.550 | | E(DIHE)=451.769 E(IMPR)=93.093 E(VDW )=998.134 E(ELEC)=-14629.727 | | E(HARM)=399.786 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=13.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.261 E(kin)=81.387 temperature=6.336 | | Etotal =78.218 grad(E)=1.405 E(BOND)=61.607 E(ANGL)=34.307 | | E(DIHE)=2.415 E(IMPR)=1.597 E(VDW )=34.896 E(ELEC)=34.871 | | E(HARM)=2.812 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10506.604 E(kin)=1232.965 temperature=95.994 | | Etotal =-11739.569 grad(E)=13.358 E(BOND)=571.027 E(ANGL)=368.575 | | E(DIHE)=450.699 E(IMPR)=93.729 E(VDW )=991.176 E(ELEC)=-14619.637 | | E(HARM)=390.002 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=13.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.846 E(kin)=144.366 temperature=11.240 | | Etotal =205.760 grad(E)=1.926 E(BOND)=69.555 E(ANGL)=51.236 | | E(DIHE)=2.024 E(IMPR)=3.373 E(VDW )=34.301 E(ELEC)=75.830 | | E(HARM)=98.145 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10525.442 E(kin)=1242.632 temperature=96.746 | | Etotal =-11768.075 grad(E)=13.779 E(BOND)=601.357 E(ANGL)=369.552 | | E(DIHE)=458.718 E(IMPR)=97.221 E(VDW )=1021.053 E(ELEC)=-14732.386 | | E(HARM)=402.203 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=12.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10487.047 E(kin)=1295.913 temperature=100.895 | | Etotal =-11782.959 grad(E)=13.432 E(BOND)=561.317 E(ANGL)=373.593 | | E(DIHE)=456.571 E(IMPR)=97.003 E(VDW )=982.535 E(ELEC)=-14671.480 | | E(HARM)=404.242 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=12.059 | | 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)=16.562 E(kin)=58.661 temperature=4.567 | | Etotal =56.890 grad(E)=0.828 E(BOND)=52.273 E(ANGL)=21.209 | | E(DIHE)=2.375 E(IMPR)=1.153 E(VDW )=34.696 E(ELEC)=54.134 | | E(HARM)=5.015 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=1.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10501.715 E(kin)=1248.702 temperature=97.219 | | Etotal =-11750.417 grad(E)=13.376 E(BOND)=568.599 E(ANGL)=369.830 | | E(DIHE)=452.167 E(IMPR)=94.548 E(VDW )=989.016 E(ELEC)=-14632.597 | | E(HARM)=393.562 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=13.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=236.588 E(kin)=131.280 temperature=10.221 | | Etotal =181.425 grad(E)=1.719 E(BOND)=65.796 E(ANGL)=45.673 | | E(DIHE)=3.309 E(IMPR)=3.298 E(VDW )=34.603 E(ELEC)=74.493 | | E(HARM)=85.256 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=1.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09171 -13.07166 -24.53442 velocity [A/ps] : 0.02301 0.02452 -0.01468 ang. mom. [amu A/ps] : 93753.97853 106135.07342-253734.47891 kin. ener. [Kcal/mol] : 0.34663 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09171 -13.07166 -24.53442 velocity [A/ps] : -0.01536 0.04983 0.00230 ang. mom. [amu A/ps] : 109961.11298-271436.67598 60043.61323 kin. ener. [Kcal/mol] : 0.70139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09171 -13.07166 -24.53442 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)=-9596.280 E(kin)=2573.997 temperature=200.401 | | Etotal =-12170.277 grad(E)=13.531 E(BOND)=601.357 E(ANGL)=369.552 | | E(DIHE)=458.718 E(IMPR)=97.221 E(VDW )=1021.053 E(ELEC)=-14732.386 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=12.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7868.196 E(kin)=2351.997 temperature=183.117 | | Etotal =-10220.193 grad(E)=23.363 E(BOND)=1107.781 E(ANGL)=704.557 | | E(DIHE)=451.751 E(IMPR)=96.556 E(VDW )=909.827 E(ELEC)=-14314.493 | | E(HARM)=808.767 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=14.392 | | 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)=-8553.000 E(kin)=2286.040 temperature=177.982 | | Etotal =-10839.040 grad(E)=20.606 E(BOND)=921.747 E(ANGL)=589.894 | | E(DIHE)=453.299 E(IMPR)=92.774 E(VDW )=1018.970 E(ELEC)=-14554.534 | | E(HARM)=620.334 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=16.864 | | 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)=560.622 E(kin)=168.580 temperature=13.125 | | Etotal =475.735 grad(E)=2.063 E(BOND)=101.985 E(ANGL)=77.353 | | E(DIHE)=2.108 E(IMPR)=2.958 E(VDW )=61.754 E(ELEC)=142.465 | | E(HARM)=276.393 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=2.414 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 380423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7965.295 E(kin)=2558.898 temperature=199.226 | | Etotal =-10524.193 grad(E)=22.989 E(BOND)=999.551 E(ANGL)=693.068 | | E(DIHE)=440.881 E(IMPR)=108.234 E(VDW )=1155.716 E(ELEC)=-14636.921 | | E(HARM)=693.919 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=20.146 | | 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)=-7878.086 E(kin)=2591.319 temperature=201.750 | | Etotal =-10469.404 grad(E)=22.105 E(BOND)=1006.121 E(ANGL)=652.928 | | E(DIHE)=446.203 E(IMPR)=104.449 E(VDW )=1021.110 E(ELEC)=-14445.700 | | E(HARM)=726.507 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=17.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.164 E(kin)=102.863 temperature=8.008 | | Etotal =112.466 grad(E)=1.302 E(BOND)=76.486 E(ANGL)=61.369 | | E(DIHE)=2.563 E(IMPR)=3.552 E(VDW )=74.491 E(ELEC)=106.941 | | E(HARM)=22.875 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=1.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8215.543 E(kin)=2438.680 temperature=189.866 | | Etotal =-10654.222 grad(E)=21.356 E(BOND)=963.934 E(ANGL)=621.411 | | E(DIHE)=449.751 E(IMPR)=98.611 E(VDW )=1020.040 E(ELEC)=-14500.117 | | E(HARM)=673.420 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=17.146 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=521.495 E(kin)=206.879 temperature=16.107 | | Etotal =391.974 grad(E)=1.880 E(BOND)=99.525 E(ANGL)=76.604 | | E(DIHE)=4.254 E(IMPR)=6.690 E(VDW )=68.428 E(ELEC)=137.214 | | E(HARM)=203.166 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=2.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7952.544 E(kin)=2593.589 temperature=201.927 | | Etotal =-10546.134 grad(E)=21.457 E(BOND)=999.095 E(ANGL)=639.963 | | E(DIHE)=453.780 E(IMPR)=94.930 E(VDW )=971.880 E(ELEC)=-14454.495 | | E(HARM)=732.025 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=14.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7976.307 E(kin)=2566.727 temperature=199.835 | | Etotal =-10543.033 grad(E)=21.860 E(BOND)=991.298 E(ANGL)=649.660 | | E(DIHE)=446.180 E(IMPR)=102.868 E(VDW )=1038.398 E(ELEC)=-14497.150 | | E(HARM)=707.288 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=16.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.326 E(kin)=79.687 temperature=6.204 | | Etotal =78.582 grad(E)=0.993 E(BOND)=63.546 E(ANGL)=44.687 | | E(DIHE)=3.851 E(IMPR)=4.086 E(VDW )=62.703 E(ELEC)=68.250 | | E(HARM)=16.123 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=2.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8135.797 E(kin)=2481.362 temperature=193.189 | | Etotal =-10617.159 grad(E)=21.524 E(BOND)=973.055 E(ANGL)=630.827 | | E(DIHE)=448.561 E(IMPR)=100.030 E(VDW )=1026.159 E(ELEC)=-14499.128 | | E(HARM)=684.710 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=16.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=440.570 E(kin)=185.183 temperature=14.418 | | Etotal =327.467 grad(E)=1.656 E(BOND)=90.089 E(ANGL)=68.957 | | E(DIHE)=4.454 E(IMPR)=6.279 E(VDW )=67.134 E(ELEC)=118.770 | | E(HARM)=166.910 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=2.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8095.934 E(kin)=2604.104 temperature=202.745 | | Etotal =-10700.038 grad(E)=21.067 E(BOND)=940.445 E(ANGL)=580.419 | | E(DIHE)=455.779 E(IMPR)=96.377 E(VDW )=1067.353 E(ELEC)=-14507.534 | | E(HARM)=651.349 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=14.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8018.790 E(kin)=2593.923 temperature=201.953 | | Etotal =-10612.714 grad(E)=21.735 E(BOND)=981.659 E(ANGL)=632.527 | | E(DIHE)=453.702 E(IMPR)=98.195 E(VDW )=1013.571 E(ELEC)=-14511.964 | | E(HARM)=699.868 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=18.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.105 E(kin)=54.381 temperature=4.234 | | Etotal =65.993 grad(E)=0.630 E(BOND)=56.701 E(ANGL)=30.834 | | E(DIHE)=1.691 E(IMPR)=1.787 E(VDW )=30.862 E(ELEC)=48.046 | | E(HARM)=34.708 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=2.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8106.546 E(kin)=2509.502 temperature=195.380 | | Etotal =-10616.048 grad(E)=21.577 E(BOND)=975.206 E(ANGL)=631.252 | | E(DIHE)=449.846 E(IMPR)=99.571 E(VDW )=1023.012 E(ELEC)=-14502.337 | | E(HARM)=688.499 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=17.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=385.390 E(kin)=169.807 temperature=13.221 | | Etotal =285.515 grad(E)=1.471 E(BOND)=83.094 E(ANGL)=61.681 | | E(DIHE)=4.533 E(IMPR)=5.568 E(VDW )=60.399 E(ELEC)=105.772 | | E(HARM)=145.735 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=2.343 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09083 -13.07563 -24.53640 velocity [A/ps] : -0.01122 0.01711 0.02260 ang. mom. [amu A/ps] : 90524.66741 -98055.63932 185892.40833 kin. ener. [Kcal/mol] : 0.23926 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09083 -13.07563 -24.53640 velocity [A/ps] : 0.00603 -0.01228 0.00244 ang. mom. [amu A/ps] :-151902.59420 -74222.59619 56429.51285 kin. ener. [Kcal/mol] : 0.04974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09083 -13.07563 -24.53640 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)=-7400.007 E(kin)=3951.379 temperature=307.639 | | Etotal =-11351.387 grad(E)=20.646 E(BOND)=940.445 E(ANGL)=580.419 | | E(DIHE)=455.779 E(IMPR)=96.377 E(VDW )=1067.353 E(ELEC)=-14507.534 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=14.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5311.966 E(kin)=3683.336 temperature=286.770 | | Etotal =-8995.302 grad(E)=28.486 E(BOND)=1502.209 E(ANGL)=939.002 | | E(DIHE)=453.126 E(IMPR)=112.334 E(VDW )=921.849 E(ELEC)=-14057.885 | | E(HARM)=1109.645 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=20.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6210.103 E(kin)=3508.877 temperature=273.187 | | Etotal =-9718.980 grad(E)=26.388 E(BOND)=1301.724 E(ANGL)=849.331 | | E(DIHE)=452.773 E(IMPR)=107.176 E(VDW )=1060.191 E(ELEC)=-14364.009 | | E(HARM)=852.964 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=18.816 | | 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 50 steps ----------------------- | E(kin)+E(total)=698.043 E(kin)=180.325 temperature=14.039 | | Etotal =626.565 grad(E)=1.807 E(BOND)=110.703 E(ANGL)=100.487 | | E(DIHE)=2.572 E(IMPR)=5.268 E(VDW )=98.027 E(ELEC)=202.843 | | E(HARM)=372.982 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=2.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5341.077 E(kin)=3822.972 temperature=297.642 | | Etotal =-9164.049 grad(E)=29.114 E(BOND)=1442.854 E(ANGL)=984.247 | | E(DIHE)=453.821 E(IMPR)=111.520 E(VDW )=1147.389 E(ELEC)=-14335.821 | | E(HARM)=1003.716 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=23.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5292.572 E(kin)=3863.711 temperature=300.813 | | Etotal =-9156.283 grad(E)=28.119 E(BOND)=1430.644 E(ANGL)=923.927 | | E(DIHE)=450.666 E(IMPR)=114.396 E(VDW )=1002.330 E(ELEC)=-14133.136 | | E(HARM)=1031.362 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=20.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.307 E(kin)=92.317 temperature=7.187 | | Etotal =94.563 grad(E)=1.035 E(BOND)=77.655 E(ANGL)=65.195 | | E(DIHE)=2.146 E(IMPR)=1.859 E(VDW )=66.880 E(ELEC)=102.655 | | E(HARM)=21.893 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5751.337 E(kin)=3686.294 temperature=287.000 | | Etotal =-9437.631 grad(E)=27.253 E(BOND)=1366.184 E(ANGL)=886.629 | | E(DIHE)=451.720 E(IMPR)=110.786 E(VDW )=1031.261 E(ELEC)=-14248.572 | | E(HARM)=942.163 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=19.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=674.021 E(kin)=228.027 temperature=17.753 | | Etotal =529.075 grad(E)=1.708 E(BOND)=115.316 E(ANGL)=92.548 | | E(DIHE)=2.592 E(IMPR)=5.351 E(VDW )=88.759 E(ELEC)=197.907 | | E(HARM)=278.844 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=2.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5295.173 E(kin)=3830.649 temperature=298.239 | | Etotal =-9125.822 grad(E)=28.154 E(BOND)=1404.802 E(ANGL)=901.483 | | E(DIHE)=456.660 E(IMPR)=109.762 E(VDW )=993.942 E(ELEC)=-14080.610 | | E(HARM)=1066.279 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=19.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5345.159 E(kin)=3844.502 temperature=299.318 | | Etotal =-9189.661 grad(E)=27.954 E(BOND)=1413.362 E(ANGL)=909.638 | | E(DIHE)=454.503 E(IMPR)=108.743 E(VDW )=1056.669 E(ELEC)=-14159.284 | | E(HARM)=1004.903 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=18.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.511 E(kin)=80.469 temperature=6.265 | | Etotal =85.675 grad(E)=0.937 E(BOND)=72.378 E(ANGL)=52.586 | | E(DIHE)=3.644 E(IMPR)=2.322 E(VDW )=54.020 E(ELEC)=78.813 | | E(HARM)=27.399 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5615.945 E(kin)=3739.030 temperature=291.106 | | Etotal =-9354.975 grad(E)=27.487 E(BOND)=1381.910 E(ANGL)=894.299 | | E(DIHE)=452.648 E(IMPR)=110.105 E(VDW )=1039.730 E(ELEC)=-14218.810 | | E(HARM)=963.076 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=19.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=582.865 E(kin)=205.876 temperature=16.029 | | Etotal =450.249 grad(E)=1.532 E(BOND)=105.385 E(ANGL)=82.155 | | E(DIHE)=3.260 E(IMPR)=4.671 E(VDW )=79.802 E(ELEC)=173.071 | | E(HARM)=230.132 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=2.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5519.000 E(kin)=3960.752 temperature=308.369 | | Etotal =-9479.752 grad(E)=27.042 E(BOND)=1351.531 E(ANGL)=865.121 | | E(DIHE)=457.513 E(IMPR)=105.493 E(VDW )=1054.386 E(ELEC)=-14276.377 | | E(HARM)=934.169 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=22.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5402.166 E(kin)=3893.983 temperature=303.170 | | Etotal =-9296.149 grad(E)=27.864 E(BOND)=1405.454 E(ANGL)=917.817 | | E(DIHE)=459.507 E(IMPR)=105.528 E(VDW )=1037.241 E(ELEC)=-14244.066 | | E(HARM)=994.038 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=25.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.493 E(kin)=60.670 temperature=4.724 | | Etotal =95.021 grad(E)=0.681 E(BOND)=61.098 E(ANGL)=42.022 | | E(DIHE)=1.392 E(IMPR)=4.389 E(VDW )=16.161 E(ELEC)=74.527 | | E(HARM)=36.414 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=3.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5562.500 E(kin)=3777.768 temperature=294.122 | | Etotal =-9340.268 grad(E)=27.581 E(BOND)=1387.796 E(ANGL)=900.178 | | E(DIHE)=454.362 E(IMPR)=108.961 E(VDW )=1039.108 E(ELEC)=-14225.124 | | E(HARM)=970.817 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=20.675 | | E(COUP)=0.000 E(CARB)=0.000 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)=514.472 E(kin)=192.901 temperature=15.019 | | Etotal =393.636 grad(E)=1.380 E(BOND)=96.782 E(ANGL)=74.882 | | E(DIHE)=4.157 E(IMPR)=5.010 E(VDW )=69.589 E(ELEC)=154.834 | | E(HARM)=200.579 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=3.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09133 -13.07623 -24.53296 velocity [A/ps] : -0.00892 0.00552 -0.04444 ang. mom. [amu A/ps] :-133065.33490 325819.74988 -85138.04734 kin. ener. [Kcal/mol] : 0.53686 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09133 -13.07623 -24.53296 velocity [A/ps] : -0.02586 0.01220 0.03533 ang. mom. [amu A/ps] : 3697.63571 12366.11181-239103.43012 kin. ener. [Kcal/mol] : 0.53190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09133 -13.07623 -24.53296 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)=-5237.948 E(kin)=5175.973 temperature=402.981 | | Etotal =-10413.920 grad(E)=26.589 E(BOND)=1351.531 E(ANGL)=865.121 | | E(DIHE)=457.513 E(IMPR)=105.493 E(VDW )=1054.386 E(ELEC)=-14276.377 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=22.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2684.974 E(kin)=4943.470 temperature=384.879 | | Etotal =-7628.443 grad(E)=33.543 E(BOND)=2008.704 E(ANGL)=1157.380 | | E(DIHE)=454.821 E(IMPR)=109.136 E(VDW )=875.131 E(ELEC)=-13762.231 | | E(HARM)=1502.416 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=25.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3833.739 E(kin)=4715.877 temperature=367.160 | | Etotal =-8549.616 grad(E)=31.255 E(BOND)=1721.130 E(ANGL)=1090.890 | | E(DIHE)=460.037 E(IMPR)=106.624 E(VDW )=1032.833 E(ELEC)=-14069.164 | | E(HARM)=1081.604 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=23.153 | | 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)=855.263 E(kin)=186.339 temperature=14.508 | | Etotal =787.861 grad(E)=1.603 E(BOND)=128.552 E(ANGL)=98.839 | | E(DIHE)=3.169 E(IMPR)=3.428 E(VDW )=100.378 E(ELEC)=207.274 | | E(HARM)=495.619 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=6.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 380877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2674.945 E(kin)=5083.587 temperature=395.788 | | Etotal =-7758.532 grad(E)=34.088 E(BOND)=1919.205 E(ANGL)=1283.731 | | E(DIHE)=447.011 E(IMPR)=115.196 E(VDW )=1089.291 E(ELEC)=-13992.103 | | E(HARM)=1346.394 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=31.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2665.949 E(kin)=5141.086 temperature=400.265 | | Etotal =-7807.034 grad(E)=33.206 E(BOND)=1896.239 E(ANGL)=1197.663 | | E(DIHE)=448.885 E(IMPR)=115.358 E(VDW )=981.517 E(ELEC)=-13813.037 | | E(HARM)=1336.084 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=26.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.089 E(kin)=86.181 temperature=6.710 | | Etotal =85.793 grad(E)=0.736 E(BOND)=78.817 E(ANGL)=52.878 | | E(DIHE)=3.355 E(IMPR)=3.393 E(VDW )=57.378 E(ELEC)=82.915 | | E(HARM)=55.676 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3249.844 E(kin)=4928.481 temperature=383.712 | | Etotal =-8178.325 grad(E)=32.230 E(BOND)=1808.684 E(ANGL)=1144.276 | | E(DIHE)=454.461 E(IMPR)=110.991 E(VDW )=1007.175 E(ELEC)=-13941.101 | | E(HARM)=1208.844 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=24.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=840.782 E(kin)=257.440 temperature=20.043 | | Etotal =672.235 grad(E)=1.584 E(BOND)=137.966 E(ANGL)=95.565 | | E(DIHE)=6.461 E(IMPR)=5.541 E(VDW )=85.687 E(ELEC)=203.271 | | E(HARM)=374.912 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=5.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2759.743 E(kin)=5142.145 temperature=400.347 | | Etotal =-7901.888 grad(E)=33.190 E(BOND)=1799.445 E(ANGL)=1176.456 | | E(DIHE)=460.604 E(IMPR)=115.147 E(VDW )=998.933 E(ELEC)=-13764.953 | | E(HARM)=1288.289 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=19.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2761.370 E(kin)=5151.883 temperature=401.105 | | Etotal =-7913.253 grad(E)=33.037 E(BOND)=1874.318 E(ANGL)=1188.942 | | E(DIHE)=448.736 E(IMPR)=109.731 E(VDW )=1053.219 E(ELEC)=-13908.779 | | E(HARM)=1289.515 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=27.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.278 E(kin)=81.096 temperature=6.314 | | Etotal =80.150 grad(E)=0.800 E(BOND)=68.004 E(ANGL)=49.319 | | E(DIHE)=5.151 E(IMPR)=3.636 E(VDW )=43.185 E(ELEC)=76.721 | | E(HARM)=17.362 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3087.019 E(kin)=5002.948 temperature=389.510 | | Etotal =-8089.968 grad(E)=32.499 E(BOND)=1830.562 E(ANGL)=1159.165 | | E(DIHE)=452.553 E(IMPR)=110.571 E(VDW )=1022.523 E(ELEC)=-13930.327 | | E(HARM)=1235.734 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=25.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=724.406 E(kin)=239.722 temperature=18.664 | | Etotal =564.820 grad(E)=1.425 E(BOND)=123.242 E(ANGL)=85.689 | | E(DIHE)=6.630 E(IMPR)=5.023 E(VDW )=77.380 E(ELEC)=172.454 | | E(HARM)=308.630 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=5.520 | | 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 380604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2829.496 E(kin)=5234.986 temperature=407.576 | | Etotal =-8064.483 grad(E)=31.939 E(BOND)=1833.794 E(ANGL)=1127.745 | | E(DIHE)=461.078 E(IMPR)=117.371 E(VDW )=944.755 E(ELEC)=-13793.176 | | E(HARM)=1221.331 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=22.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2756.688 E(kin)=5151.439 temperature=401.071 | | Etotal =-7908.126 grad(E)=32.930 E(BOND)=1870.066 E(ANGL)=1180.863 | | E(DIHE)=458.718 E(IMPR)=120.492 E(VDW )=984.031 E(ELEC)=-13837.337 | | E(HARM)=1284.562 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=27.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.582 E(kin)=71.541 temperature=5.570 | | Etotal =83.274 grad(E)=0.779 E(BOND)=60.381 E(ANGL)=48.412 | | E(DIHE)=4.403 E(IMPR)=1.826 E(VDW )=21.224 E(ELEC)=51.209 | | E(HARM)=30.778 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3004.436 E(kin)=5040.071 temperature=392.400 | | Etotal =-8044.508 grad(E)=32.607 E(BOND)=1840.438 E(ANGL)=1164.589 | | E(DIHE)=454.094 E(IMPR)=113.051 E(VDW )=1012.900 E(ELEC)=-13907.079 | | E(HARM)=1247.941 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=26.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=643.624 E(kin)=220.258 temperature=17.148 | | Etotal =497.192 grad(E)=1.307 E(BOND)=112.230 E(ANGL)=78.620 | | E(DIHE)=6.703 E(IMPR)=6.181 E(VDW )=69.865 E(ELEC)=156.787 | | E(HARM)=268.558 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09073 -13.07729 -24.53493 velocity [A/ps] : 0.05461 0.05815 0.03316 ang. mom. [amu A/ps] : -96048.14331 55965.72053 -26778.24333 kin. ener. [Kcal/mol] : 1.92176 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1621 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09073 -13.07729 -24.53493 velocity [A/ps] : 0.01361 0.01993 -0.01212 ang. mom. [amu A/ps] : 230488.38112 -66223.77432-200863.26635 kin. ener. [Kcal/mol] : 0.18776 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09073 -13.07729 -24.53493 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)=-2944.742 E(kin)=6341.072 temperature=493.691 | | Etotal =-9285.813 grad(E)=31.487 E(BOND)=1833.794 E(ANGL)=1127.745 | | E(DIHE)=461.078 E(IMPR)=117.371 E(VDW )=944.755 E(ELEC)=-13793.176 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=22.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 380597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12.074 E(kin)=6280.581 temperature=488.982 | | Etotal =-6292.656 grad(E)=37.311 E(BOND)=2279.973 E(ANGL)=1516.878 | | E(DIHE)=468.198 E(IMPR)=130.732 E(VDW )=778.630 E(ELEC)=-13236.711 | | E(HARM)=1739.314 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=27.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1331.948 E(kin)=5940.683 temperature=462.518 | | Etotal =-7272.631 grad(E)=35.375 E(BOND)=2116.158 E(ANGL)=1357.924 | | E(DIHE)=464.428 E(IMPR)=121.726 E(VDW )=938.057 E(ELEC)=-13608.833 | | E(HARM)=1304.678 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=29.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=997.112 E(kin)=222.011 temperature=17.285 | | Etotal =922.638 grad(E)=1.618 E(BOND)=148.986 E(ANGL)=115.064 | | E(DIHE)=2.867 E(IMPR)=4.613 E(VDW )=97.672 E(ELEC)=211.677 | | E(HARM)=594.275 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=2.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=5.569 E(kin)=6432.361 temperature=500.799 | | Etotal =-6426.793 grad(E)=37.773 E(BOND)=2286.080 E(ANGL)=1576.460 | | E(DIHE)=462.907 E(IMPR)=128.409 E(VDW )=1023.070 E(ELEC)=-13520.786 | | E(HARM)=1583.081 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=30.919 | | 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)=21.953 E(kin)=6423.890 temperature=500.139 | | Etotal =-6401.937 grad(E)=37.386 E(BOND)=2322.454 E(ANGL)=1509.483 | | E(DIHE)=466.387 E(IMPR)=131.335 E(VDW )=904.906 E(ELEC)=-13376.478 | | E(HARM)=1606.006 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=30.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.969 E(kin)=87.944 temperature=6.847 | | Etotal =88.218 grad(E)=0.768 E(BOND)=65.731 E(ANGL)=61.037 | | E(DIHE)=3.335 E(IMPR)=3.484 E(VDW )=91.367 E(ELEC)=85.130 | | E(HARM)=33.570 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=4.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-654.998 E(kin)=6182.286 temperature=481.329 | | Etotal =-6837.284 grad(E)=36.380 E(BOND)=2219.306 E(ANGL)=1433.704 | | E(DIHE)=465.408 E(IMPR)=126.530 E(VDW )=921.482 E(ELEC)=-13492.656 | | E(HARM)=1455.342 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=29.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=977.536 E(kin)=294.761 temperature=22.949 | | Etotal =786.796 grad(E)=1.617 E(BOND)=154.591 E(ANGL)=119.269 | | E(DIHE)=3.260 E(IMPR)=6.308 E(VDW )=96.014 E(ELEC)=198.808 | | E(HARM)=447.040 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=3.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-112.692 E(kin)=6357.039 temperature=494.934 | | Etotal =-6469.731 grad(E)=37.275 E(BOND)=2308.473 E(ANGL)=1472.442 | | E(DIHE)=453.748 E(IMPR)=107.840 E(VDW )=891.125 E(ELEC)=-13303.426 | | E(HARM)=1563.475 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=33.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-95.112 E(kin)=6438.895 temperature=501.307 | | Etotal =-6534.007 grad(E)=37.158 E(BOND)=2291.102 E(ANGL)=1469.111 | | E(DIHE)=456.236 E(IMPR)=125.263 E(VDW )=959.674 E(ELEC)=-13403.795 | | E(HARM)=1534.943 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=29.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.027 E(kin)=66.509 temperature=5.178 | | Etotal =61.559 grad(E)=0.465 E(BOND)=37.755 E(ANGL)=53.252 | | E(DIHE)=2.573 E(IMPR)=8.571 E(VDW )=44.003 E(ELEC)=69.529 | | E(HARM)=24.262 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 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)=-468.369 E(kin)=6267.823 temperature=487.988 | | Etotal =-6736.192 grad(E)=36.640 E(BOND)=2243.238 E(ANGL)=1445.506 | | E(DIHE)=462.351 E(IMPR)=126.108 E(VDW )=934.212 E(ELEC)=-13463.035 | | E(HARM)=1481.876 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=29.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=840.933 E(kin)=272.084 temperature=21.183 | | Etotal =659.091 grad(E)=1.396 E(BOND)=132.487 E(ANGL)=103.476 | | E(DIHE)=5.290 E(IMPR)=7.168 E(VDW )=84.352 E(ELEC)=172.383 | | E(HARM)=367.197 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-105.609 E(kin)=6534.527 temperature=508.753 | | Etotal =-6640.136 grad(E)=36.376 E(BOND)=2262.458 E(ANGL)=1455.334 | | E(DIHE)=453.847 E(IMPR)=130.388 E(VDW )=955.493 E(ELEC)=-13411.705 | | E(HARM)=1480.047 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=32.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-92.386 E(kin)=6425.025 temperature=500.227 | | Etotal =-6517.410 grad(E)=37.141 E(BOND)=2282.798 E(ANGL)=1486.416 | | E(DIHE)=452.776 E(IMPR)=116.844 E(VDW )=896.717 E(ELEC)=-13348.941 | | E(HARM)=1558.666 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=33.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.545 E(kin)=50.530 temperature=3.934 | | Etotal =50.914 grad(E)=0.430 E(BOND)=55.582 E(ANGL)=38.272 | | E(DIHE)=1.889 E(IMPR)=8.372 E(VDW )=23.320 E(ELEC)=28.525 | | E(HARM)=27.660 E(CDIH)=2.374 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-374.373 E(kin)=6307.123 temperature=491.048 | | Etotal =-6681.496 grad(E)=36.765 E(BOND)=2253.128 E(ANGL)=1455.733 | | E(DIHE)=459.957 E(IMPR)=123.792 E(VDW )=924.839 E(ELEC)=-13434.512 | | E(HARM)=1501.073 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=746.261 E(kin)=246.565 temperature=19.197 | | Etotal =579.158 grad(E)=1.247 E(BOND)=119.291 E(ANGL)=93.330 | | E(DIHE)=6.250 E(IMPR)=8.494 E(VDW )=75.737 E(ELEC)=157.896 | | E(HARM)=320.035 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.03409 -0.07947 -0.04206 ang. mom. [amu A/ps] : 112381.31457-107774.67931 59408.36634 kin. ener. [Kcal/mol] : 2.38089 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: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4309 SELRPN: 0 atoms have been selected out of 4309 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.01207 0.02358 -0.08067 ang. mom. [amu A/ps] : 82412.38688 -10349.29191 -7596.98539 kin. ener. [Kcal/mol] : 1.85631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 380729 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)=-790.268 E(kin)=6422.220 temperature=500.009 | | Etotal =-7212.488 grad(E)=35.982 E(BOND)=2262.458 E(ANGL)=1455.334 | | E(DIHE)=1361.542 E(IMPR)=130.388 E(VDW )=955.493 E(ELEC)=-13411.705 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=32.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-765.066 E(kin)=6428.639 temperature=500.509 | | Etotal =-7193.704 grad(E)=36.293 E(BOND)=2159.822 E(ANGL)=1602.572 | | E(DIHE)=1126.190 E(IMPR)=130.944 E(VDW )=779.055 E(ELEC)=-13036.869 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=39.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-731.548 E(kin)=6419.395 temperature=499.789 | | Etotal =-7150.943 grad(E)=36.086 E(BOND)=2179.529 E(ANGL)=1521.431 | | E(DIHE)=1228.053 E(IMPR)=134.193 E(VDW )=968.799 E(ELEC)=-13222.908 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=36.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.226 E(kin)=90.555 temperature=7.050 | | Etotal =108.315 grad(E)=0.482 E(BOND)=52.358 E(ANGL)=49.858 | | E(DIHE)=67.237 E(IMPR)=4.473 E(VDW )=107.191 E(ELEC)=120.820 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=6.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 384043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-867.199 E(kin)=6428.757 temperature=500.518 | | Etotal =-7295.957 grad(E)=36.656 E(BOND)=2191.242 E(ANGL)=1610.576 | | E(DIHE)=1067.651 E(IMPR)=133.255 E(VDW )=602.370 E(ELEC)=-12954.831 | | E(HARM)=0.000 E(CDIH)=3.631 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-845.450 E(kin)=6436.804 temperature=501.144 | | Etotal =-7282.254 grad(E)=35.962 E(BOND)=2150.349 E(ANGL)=1575.326 | | E(DIHE)=1092.191 E(IMPR)=137.737 E(VDW )=653.467 E(ELEC)=-12940.939 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=44.334 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.492 E(kin)=66.334 temperature=5.165 | | Etotal =66.464 grad(E)=0.554 E(BOND)=54.876 E(ANGL)=40.339 | | E(DIHE)=14.819 E(IMPR)=3.511 E(VDW )=63.951 E(ELEC)=60.629 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=5.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-788.499 E(kin)=6428.100 temperature=500.467 | | Etotal =-7216.599 grad(E)=36.024 E(BOND)=2164.939 E(ANGL)=1548.378 | | E(DIHE)=1160.122 E(IMPR)=135.965 E(VDW )=811.133 E(ELEC)=-13081.924 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=40.398 | | 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 100 steps ----------------------- | E(kin)+E(total)=79.387 E(kin)=79.850 temperature=6.217 | | Etotal =111.290 grad(E)=0.523 E(BOND)=55.581 E(ANGL)=52.751 | | E(DIHE)=83.575 E(IMPR)=4.394 E(VDW )=180.688 E(ELEC)=170.333 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=7.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 385054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1100.709 E(kin)=6483.735 temperature=504.798 | | Etotal =-7584.444 grad(E)=35.858 E(BOND)=2057.990 E(ANGL)=1587.758 | | E(DIHE)=1073.529 E(IMPR)=137.548 E(VDW )=762.918 E(ELEC)=-13254.044 | | E(HARM)=0.000 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=48.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1022.656 E(kin)=6451.968 temperature=502.325 | | Etotal =-7474.624 grad(E)=35.749 E(BOND)=2122.901 E(ANGL)=1575.917 | | E(DIHE)=1071.905 E(IMPR)=140.521 E(VDW )=623.491 E(ELEC)=-13058.795 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=44.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.984 E(kin)=61.540 temperature=4.791 | | Etotal =80.577 grad(E)=0.445 E(BOND)=40.003 E(ANGL)=31.418 | | E(DIHE)=4.552 E(IMPR)=4.087 E(VDW )=45.621 E(ELEC)=83.583 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=5.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-866.551 E(kin)=6436.056 temperature=501.086 | | Etotal =-7302.607 grad(E)=35.932 E(BOND)=2150.926 E(ANGL)=1557.558 | | E(DIHE)=1130.716 E(IMPR)=137.484 E(VDW )=748.586 E(ELEC)=-13074.214 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=41.895 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.722 E(kin)=75.098 temperature=5.847 | | Etotal =158.796 grad(E)=0.515 E(BOND)=54.641 E(ANGL)=48.504 | | E(DIHE)=79.955 E(IMPR)=4.801 E(VDW )=174.022 E(ELEC)=147.613 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 389893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 393306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1288.011 E(kin)=6442.621 temperature=501.597 | | Etotal =-7730.631 grad(E)=35.526 E(BOND)=2059.406 E(ANGL)=1619.487 | | E(DIHE)=1035.359 E(IMPR)=137.757 E(VDW )=856.098 E(ELEC)=-13491.215 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=46.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1208.462 E(kin)=6443.645 temperature=501.677 | | Etotal =-7652.107 grad(E)=35.538 E(BOND)=2105.092 E(ANGL)=1585.781 | | E(DIHE)=1051.625 E(IMPR)=139.243 E(VDW )=774.047 E(ELEC)=-13352.718 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=40.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.950 E(kin)=41.306 temperature=3.216 | | Etotal =72.677 grad(E)=0.410 E(BOND)=36.699 E(ANGL)=30.899 | | E(DIHE)=20.190 E(IMPR)=4.406 E(VDW )=32.202 E(ELEC)=70.363 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-952.029 E(kin)=6437.953 temperature=501.234 | | Etotal =-7389.982 grad(E)=35.834 E(BOND)=2139.468 E(ANGL)=1564.614 | | E(DIHE)=1110.944 E(IMPR)=137.924 E(VDW )=754.951 E(ELEC)=-13143.840 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=41.573 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.339 E(kin)=68.316 temperature=5.319 | | Etotal =207.692 grad(E)=0.520 E(BOND)=54.496 E(ANGL)=46.396 | | E(DIHE)=77.907 E(IMPR)=4.767 E(VDW )=151.965 E(ELEC)=179.230 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 394696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1435.640 E(kin)=6450.984 temperature=502.248 | | Etotal =-7886.624 grad(E)=35.088 E(BOND)=2018.658 E(ANGL)=1530.089 | | E(DIHE)=1010.571 E(IMPR)=138.419 E(VDW )=715.353 E(ELEC)=-13349.975 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=44.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1378.413 E(kin)=6440.083 temperature=501.400 | | Etotal =-7818.495 grad(E)=35.284 E(BOND)=2077.001 E(ANGL)=1561.060 | | E(DIHE)=1025.160 E(IMPR)=141.268 E(VDW )=732.105 E(ELEC)=-13402.929 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=43.419 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.033 E(kin)=40.315 temperature=3.139 | | Etotal =61.297 grad(E)=0.324 E(BOND)=34.963 E(ANGL)=46.276 | | E(DIHE)=7.854 E(IMPR)=10.216 E(VDW )=72.214 E(ELEC)=83.603 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=3.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1037.306 E(kin)=6438.379 temperature=501.267 | | Etotal =-7475.685 grad(E)=35.724 E(BOND)=2126.974 E(ANGL)=1563.903 | | E(DIHE)=1093.787 E(IMPR)=138.592 E(VDW )=750.382 E(ELEC)=-13195.658 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=41.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=242.102 E(kin)=63.714 temperature=4.961 | | Etotal =254.244 grad(E)=0.534 E(BOND)=56.962 E(ANGL)=46.394 | | E(DIHE)=77.751 E(IMPR)=6.391 E(VDW )=140.005 E(ELEC)=194.517 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=5.870 | | 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 400561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1601.191 E(kin)=6472.309 temperature=503.909 | | Etotal =-8073.500 grad(E)=34.418 E(BOND)=2039.075 E(ANGL)=1567.917 | | E(DIHE)=1014.145 E(IMPR)=142.926 E(VDW )=788.209 E(ELEC)=-13664.876 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1542.386 E(kin)=6441.932 temperature=501.544 | | Etotal =-7984.318 grad(E)=35.085 E(BOND)=2051.807 E(ANGL)=1562.582 | | E(DIHE)=1023.108 E(IMPR)=136.369 E(VDW )=726.059 E(ELEC)=-13535.600 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=44.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.770 E(kin)=46.659 temperature=3.633 | | Etotal =56.996 grad(E)=0.327 E(BOND)=37.325 E(ANGL)=37.584 | | E(DIHE)=8.672 E(IMPR)=5.283 E(VDW )=25.407 E(ELEC)=50.524 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=5.137 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1121.486 E(kin)=6438.971 temperature=501.313 | | Etotal =-7560.457 grad(E)=35.617 E(BOND)=2114.446 E(ANGL)=1563.683 | | E(DIHE)=1082.007 E(IMPR)=138.222 E(VDW )=746.328 E(ELEC)=-13252.315 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=42.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=290.957 E(kin)=61.217 temperature=4.766 | | Etotal =300.565 grad(E)=0.559 E(BOND)=60.998 E(ANGL)=45.048 | | E(DIHE)=75.790 E(IMPR)=6.275 E(VDW )=128.546 E(ELEC)=219.103 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 407031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1675.729 E(kin)=6495.928 temperature=505.748 | | Etotal =-8171.657 grad(E)=34.230 E(BOND)=2013.175 E(ANGL)=1567.435 | | E(DIHE)=988.851 E(IMPR)=154.562 E(VDW )=793.753 E(ELEC)=-13741.667 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=42.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1669.296 E(kin)=6431.960 temperature=500.767 | | Etotal =-8101.255 grad(E)=34.844 E(BOND)=2044.497 E(ANGL)=1587.612 | | E(DIHE)=1005.050 E(IMPR)=141.358 E(VDW )=814.372 E(ELEC)=-13744.349 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=43.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.449 E(kin)=45.122 temperature=3.513 | | Etotal =47.257 grad(E)=0.360 E(BOND)=29.371 E(ANGL)=34.723 | | E(DIHE)=9.190 E(IMPR)=5.732 E(VDW )=26.958 E(ELEC)=26.038 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1199.744 E(kin)=6437.970 temperature=501.235 | | Etotal =-7637.714 grad(E)=35.507 E(BOND)=2104.454 E(ANGL)=1567.101 | | E(DIHE)=1071.013 E(IMPR)=138.670 E(VDW )=756.049 E(ELEC)=-13322.605 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=42.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=330.819 E(kin)=59.237 temperature=4.612 | | Etotal =336.994 grad(E)=0.600 E(BOND)=62.543 E(ANGL)=44.517 | | E(DIHE)=75.238 E(IMPR)=6.296 E(VDW )=121.796 E(ELEC)=266.251 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=5.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 413787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 415422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1861.995 E(kin)=6454.304 temperature=502.507 | | Etotal =-8316.299 grad(E)=34.193 E(BOND)=1987.441 E(ANGL)=1534.882 | | E(DIHE)=971.846 E(IMPR)=151.521 E(VDW )=833.006 E(ELEC)=-13854.921 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=57.819 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1792.868 E(kin)=6443.882 temperature=501.696 | | Etotal =-8236.751 grad(E)=34.691 E(BOND)=2031.451 E(ANGL)=1550.505 | | E(DIHE)=978.442 E(IMPR)=148.569 E(VDW )=799.099 E(ELEC)=-13797.258 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=46.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.642 E(kin)=36.689 temperature=2.856 | | Etotal =71.096 grad(E)=0.352 E(BOND)=37.714 E(ANGL)=29.517 | | E(DIHE)=7.771 E(IMPR)=8.582 E(VDW )=19.509 E(ELEC)=57.030 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=5.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1273.885 E(kin)=6438.709 temperature=501.293 | | Etotal =-7712.593 grad(E)=35.405 E(BOND)=2095.328 E(ANGL)=1565.027 | | E(DIHE)=1059.442 E(IMPR)=139.907 E(VDW )=761.430 E(ELEC)=-13381.937 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=42.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=367.212 E(kin)=56.943 temperature=4.433 | | Etotal =373.162 grad(E)=0.635 E(BOND)=64.679 E(ANGL)=43.279 | | E(DIHE)=76.798 E(IMPR)=7.390 E(VDW )=115.023 E(ELEC)=295.088 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.774 | | 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 419592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1882.754 E(kin)=6417.107 temperature=499.611 | | Etotal =-8299.861 grad(E)=34.185 E(BOND)=2013.020 E(ANGL)=1517.959 | | E(DIHE)=994.978 E(IMPR)=131.829 E(VDW )=793.574 E(ELEC)=-13788.807 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=32.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.886 E(kin)=6424.164 temperature=500.160 | | Etotal =-8277.049 grad(E)=34.563 E(BOND)=2020.293 E(ANGL)=1525.452 | | E(DIHE)=992.425 E(IMPR)=145.151 E(VDW )=798.839 E(ELEC)=-13816.936 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=52.543 | | 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)=21.810 E(kin)=36.691 temperature=2.857 | | Etotal =41.325 grad(E)=0.252 E(BOND)=34.646 E(ANGL)=30.987 | | E(DIHE)=11.294 E(IMPR)=10.619 E(VDW )=20.113 E(ELEC)=31.234 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=14.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1338.218 E(kin)=6437.093 temperature=501.167 | | Etotal =-7775.311 grad(E)=35.311 E(BOND)=2086.991 E(ANGL)=1560.630 | | E(DIHE)=1051.995 E(IMPR)=140.490 E(VDW )=765.587 E(ELEC)=-13430.270 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=43.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=391.185 E(kin)=55.251 temperature=4.302 | | Etotal =394.252 grad(E)=0.660 E(BOND)=66.393 E(ANGL)=43.890 | | E(DIHE)=75.501 E(IMPR)=7.987 E(VDW )=109.286 E(ELEC)=310.159 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=7.885 | | 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 425968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1844.759 E(kin)=6457.774 temperature=502.777 | | Etotal =-8302.533 grad(E)=34.132 E(BOND)=2008.388 E(ANGL)=1500.060 | | E(DIHE)=996.157 E(IMPR)=145.107 E(VDW )=533.414 E(ELEC)=-13536.408 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=45.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.346 E(kin)=6417.839 temperature=499.668 | | Etotal =-8279.185 grad(E)=34.583 E(BOND)=2017.064 E(ANGL)=1523.498 | | E(DIHE)=990.413 E(IMPR)=147.669 E(VDW )=647.124 E(ELEC)=-13654.615 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=43.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.927 E(kin)=34.569 temperature=2.691 | | Etotal =39.167 grad(E)=0.277 E(BOND)=36.554 E(ANGL)=22.897 | | E(DIHE)=7.274 E(IMPR)=8.458 E(VDW )=65.822 E(ELEC)=83.930 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=4.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1390.531 E(kin)=6435.167 temperature=501.017 | | Etotal =-7825.698 grad(E)=35.238 E(BOND)=2079.998 E(ANGL)=1556.917 | | E(DIHE)=1045.837 E(IMPR)=141.208 E(VDW )=753.740 E(ELEC)=-13452.705 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=43.989 | | 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 500 steps ----------------------- | E(kin)+E(total)=402.979 E(kin)=53.854 temperature=4.193 | | Etotal =403.602 grad(E)=0.669 E(BOND)=67.386 E(ANGL)=43.706 | | E(DIHE)=74.007 E(IMPR)=8.319 E(VDW )=111.559 E(ELEC)=303.007 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=7.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 430823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1900.368 E(kin)=6458.266 temperature=502.815 | | Etotal =-8358.634 grad(E)=34.229 E(BOND)=2003.582 E(ANGL)=1542.060 | | E(DIHE)=1006.275 E(IMPR)=183.798 E(VDW )=617.343 E(ELEC)=-13744.050 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=26.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1860.447 E(kin)=6429.752 temperature=500.595 | | Etotal =-8290.199 grad(E)=34.585 E(BOND)=2008.719 E(ANGL)=1528.030 | | E(DIHE)=996.142 E(IMPR)=158.296 E(VDW )=606.239 E(ELEC)=-13631.976 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=40.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.301 E(kin)=29.699 temperature=2.312 | | Etotal =36.025 grad(E)=0.275 E(BOND)=29.682 E(ANGL)=22.669 | | E(DIHE)=11.243 E(IMPR)=12.032 E(VDW )=51.075 E(ELEC)=80.701 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1433.251 E(kin)=6434.675 temperature=500.979 | | Etotal =-7867.926 grad(E)=35.179 E(BOND)=2073.518 E(ANGL)=1554.290 | | E(DIHE)=1041.319 E(IMPR)=142.761 E(VDW )=740.331 E(ELEC)=-13469.002 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=43.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=407.316 E(kin)=52.146 temperature=4.060 | | Etotal =407.475 grad(E)=0.670 E(BOND)=68.030 E(ANGL)=43.038 | | E(DIHE)=72.074 E(IMPR)=10.010 E(VDW )=115.539 E(ELEC)=294.473 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 436055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2000.214 E(kin)=6435.562 temperature=501.048 | | Etotal =-8435.776 grad(E)=34.324 E(BOND)=1985.098 E(ANGL)=1499.327 | | E(DIHE)=975.864 E(IMPR)=152.374 E(VDW )=712.071 E(ELEC)=-13815.763 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=46.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.178 E(kin)=6433.744 temperature=500.906 | | Etotal =-8372.923 grad(E)=34.538 E(BOND)=2013.491 E(ANGL)=1528.373 | | E(DIHE)=989.901 E(IMPR)=170.373 E(VDW )=703.462 E(ELEC)=-13820.975 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=38.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.371 E(kin)=44.637 temperature=3.475 | | Etotal =52.657 grad(E)=0.324 E(BOND)=36.345 E(ANGL)=27.488 | | E(DIHE)=13.895 E(IMPR)=10.295 E(VDW )=56.056 E(ELEC)=54.344 | | E(HARM)=0.000 E(CDIH)=2.550 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 600 steps ----------------------------- | E(kin)+E(total)=-1475.411 E(kin)=6434.597 temperature=500.973 | | Etotal =-7910.009 grad(E)=35.126 E(BOND)=2068.516 E(ANGL)=1552.131 | | E(DIHE)=1037.035 E(IMPR)=145.062 E(VDW )=737.259 E(ELEC)=-13498.333 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=43.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=414.368 E(kin)=51.563 temperature=4.014 | | Etotal =414.622 grad(E)=0.672 E(BOND)=68.028 E(ANGL)=42.569 | | E(DIHE)=70.568 E(IMPR)=12.607 E(VDW )=112.261 E(ELEC)=298.660 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=7.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2024.088 E(kin)=6441.056 temperature=501.475 | | Etotal =-8465.144 grad(E)=34.469 E(BOND)=2015.602 E(ANGL)=1505.750 | | E(DIHE)=989.759 E(IMPR)=148.502 E(VDW )=682.448 E(ELEC)=-13843.682 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2025.209 E(kin)=6426.592 temperature=500.349 | | Etotal =-8451.801 grad(E)=34.488 E(BOND)=2007.088 E(ANGL)=1513.711 | | E(DIHE)=971.458 E(IMPR)=153.429 E(VDW )=657.947 E(ELEC)=-13805.935 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=46.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.189 E(kin)=36.883 temperature=2.872 | | Etotal =46.572 grad(E)=0.211 E(BOND)=30.895 E(ANGL)=15.384 | | E(DIHE)=11.930 E(IMPR)=6.479 E(VDW )=25.337 E(ELEC)=37.060 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=7.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1517.703 E(kin)=6433.982 temperature=500.925 | | Etotal =-7951.685 grad(E)=35.076 E(BOND)=2063.791 E(ANGL)=1549.175 | | E(DIHE)=1031.990 E(IMPR)=145.706 E(VDW )=731.158 E(ELEC)=-13521.995 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=43.491 | | 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 650 steps ----------------------- | E(kin)+E(total)=424.318 E(kin)=50.630 temperature=3.942 | | Etotal =423.907 grad(E)=0.670 E(BOND)=67.920 E(ANGL)=42.377 | | E(DIHE)=70.093 E(IMPR)=12.446 E(VDW )=110.132 E(ELEC)=298.598 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=7.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 446555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2005.400 E(kin)=6421.990 temperature=499.991 | | Etotal =-8427.390 grad(E)=34.716 E(BOND)=2064.088 E(ANGL)=1472.506 | | E(DIHE)=1009.468 E(IMPR)=131.882 E(VDW )=734.146 E(ELEC)=-13872.712 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=27.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2019.445 E(kin)=6419.262 temperature=499.779 | | Etotal =-8438.707 grad(E)=34.492 E(BOND)=2010.608 E(ANGL)=1494.548 | | E(DIHE)=1003.306 E(IMPR)=137.992 E(VDW )=701.717 E(ELEC)=-13827.390 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=35.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.415 E(kin)=47.015 temperature=3.660 | | Etotal =60.265 grad(E)=0.246 E(BOND)=26.156 E(ANGL)=20.511 | | E(DIHE)=4.712 E(IMPR)=9.045 E(VDW )=26.300 E(ELEC)=31.602 | | E(HARM)=0.000 E(CDIH)=2.590 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1553.542 E(kin)=6432.930 temperature=500.843 | | Etotal =-7986.472 grad(E)=35.035 E(BOND)=2059.992 E(ANGL)=1545.273 | | E(DIHE)=1029.941 E(IMPR)=145.155 E(VDW )=729.055 E(ELEC)=-13543.809 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=42.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=428.973 E(kin)=50.523 temperature=3.934 | | Etotal =427.613 grad(E)=0.666 E(BOND)=67.232 E(ANGL)=43.537 | | E(DIHE)=67.958 E(IMPR)=12.395 E(VDW )=106.628 E(ELEC)=298.411 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=7.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2122.393 E(kin)=6417.945 temperature=499.676 | | Etotal =-8540.339 grad(E)=34.291 E(BOND)=1989.452 E(ANGL)=1475.712 | | E(DIHE)=956.697 E(IMPR)=156.679 E(VDW )=600.226 E(ELEC)=-13756.730 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=35.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.819 E(kin)=6435.825 temperature=501.068 | | Etotal =-8493.644 grad(E)=34.461 E(BOND)=2003.917 E(ANGL)=1499.234 | | E(DIHE)=982.194 E(IMPR)=147.389 E(VDW )=648.990 E(ELEC)=-13821.025 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=39.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.380 E(kin)=43.569 temperature=3.392 | | Etotal =60.637 grad(E)=0.219 E(BOND)=20.583 E(ANGL)=33.077 | | E(DIHE)=16.531 E(IMPR)=9.548 E(VDW )=36.206 E(ELEC)=20.292 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1587.161 E(kin)=6433.123 temperature=500.858 | | Etotal =-8020.284 grad(E)=34.996 E(BOND)=2056.254 E(ANGL)=1542.204 | | E(DIHE)=1026.758 E(IMPR)=145.304 E(VDW )=723.717 E(ELEC)=-13562.290 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=42.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=433.262 E(kin)=50.094 temperature=3.900 | | Etotal =432.334 grad(E)=0.662 E(BOND)=66.653 E(ANGL)=44.429 | | E(DIHE)=66.862 E(IMPR)=12.238 E(VDW )=105.347 E(ELEC)=296.516 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=7.709 | | 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 454729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2072.468 E(kin)=6375.169 temperature=496.346 | | Etotal =-8447.637 grad(E)=34.865 E(BOND)=2016.591 E(ANGL)=1527.967 | | E(DIHE)=968.874 E(IMPR)=129.634 E(VDW )=597.199 E(ELEC)=-13739.398 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=46.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.034 E(kin)=6416.036 temperature=499.528 | | Etotal =-8462.070 grad(E)=34.467 E(BOND)=1990.933 E(ANGL)=1515.827 | | E(DIHE)=961.695 E(IMPR)=133.106 E(VDW )=620.849 E(ELEC)=-13725.863 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=37.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.925 E(kin)=37.800 temperature=2.943 | | Etotal =43.125 grad(E)=0.309 E(BOND)=23.522 E(ANGL)=26.887 | | E(DIHE)=10.663 E(IMPR)=7.581 E(VDW )=21.133 E(ELEC)=22.011 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1615.840 E(kin)=6432.055 temperature=500.775 | | Etotal =-8047.895 grad(E)=34.963 E(BOND)=2052.171 E(ANGL)=1540.556 | | E(DIHE)=1022.692 E(IMPR)=144.541 E(VDW )=717.288 E(ELEC)=-13572.513 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=42.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=434.043 E(kin)=49.589 temperature=3.861 | | Etotal =432.184 grad(E)=0.658 E(BOND)=66.705 E(ANGL)=44.006 | | E(DIHE)=66.680 E(IMPR)=12.358 E(VDW )=105.129 E(ELEC)=289.870 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=7.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2165.225 E(kin)=6471.841 temperature=503.872 | | Etotal =-8637.066 grad(E)=34.649 E(BOND)=2000.772 E(ANGL)=1494.172 | | E(DIHE)=955.358 E(IMPR)=135.764 E(VDW )=614.350 E(ELEC)=-13874.497 | | E(HARM)=0.000 E(CDIH)=0.203 E(NCS )=0.000 E(NOE )=36.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2094.195 E(kin)=6436.637 temperature=501.131 | | Etotal =-8530.832 grad(E)=34.434 E(BOND)=1987.526 E(ANGL)=1524.149 | | E(DIHE)=963.261 E(IMPR)=137.518 E(VDW )=631.362 E(ELEC)=-13815.998 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=37.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.887 E(kin)=36.887 temperature=2.872 | | Etotal =55.657 grad(E)=0.341 E(BOND)=23.584 E(ANGL)=29.150 | | E(DIHE)=5.730 E(IMPR)=3.888 E(VDW )=29.407 E(ELEC)=58.254 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1643.979 E(kin)=6432.325 temperature=500.796 | | Etotal =-8076.303 grad(E)=34.932 E(BOND)=2048.369 E(ANGL)=1539.590 | | E(DIHE)=1019.196 E(IMPR)=144.128 E(VDW )=712.233 E(ELEC)=-13586.836 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=42.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=435.927 E(kin)=48.945 temperature=3.811 | | Etotal =434.615 grad(E)=0.656 E(BOND)=66.723 E(ANGL)=43.445 | | E(DIHE)=66.198 E(IMPR)=12.139 E(VDW )=104.220 E(ELEC)=287.339 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=7.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2195.132 E(kin)=6490.796 temperature=505.348 | | Etotal =-8685.927 grad(E)=34.495 E(BOND)=1976.499 E(ANGL)=1449.227 | | E(DIHE)=984.009 E(IMPR)=149.027 E(VDW )=630.364 E(ELEC)=-13913.067 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=35.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.600 E(kin)=6425.930 temperature=500.298 | | Etotal =-8624.530 grad(E)=34.270 E(BOND)=1973.204 E(ANGL)=1478.952 | | E(DIHE)=974.282 E(IMPR)=134.138 E(VDW )=638.672 E(ELEC)=-13865.976 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=38.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.912 E(kin)=33.824 temperature=2.633 | | Etotal =36.173 grad(E)=0.296 E(BOND)=26.517 E(ANGL)=29.624 | | E(DIHE)=10.367 E(IMPR)=5.199 E(VDW )=29.523 E(ELEC)=37.758 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=6.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1674.791 E(kin)=6431.969 temperature=500.768 | | Etotal =-8106.760 grad(E)=34.895 E(BOND)=2044.193 E(ANGL)=1536.222 | | E(DIHE)=1016.701 E(IMPR)=143.573 E(VDW )=708.147 E(ELEC)=-13602.344 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=41.895 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=442.298 E(kin)=48.251 temperature=3.757 | | Etotal =440.726 grad(E)=0.659 E(BOND)=67.380 E(ANGL)=44.992 | | E(DIHE)=65.196 E(IMPR)=12.079 E(VDW )=102.911 E(ELEC)=286.609 | | E(HARM)=0.000 E(CDIH)=2.582 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 | ------------------------------------------------------------------------------- NBONDS: found 461620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2199.529 E(kin)=6356.004 temperature=494.854 | | Etotal =-8555.532 grad(E)=34.468 E(BOND)=1981.933 E(ANGL)=1475.763 | | E(DIHE)=963.471 E(IMPR)=149.437 E(VDW )=614.898 E(ELEC)=-13793.843 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=50.433 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.100 E(kin)=6419.192 temperature=499.773 | | Etotal =-8636.292 grad(E)=34.203 E(BOND)=1968.853 E(ANGL)=1478.926 | | E(DIHE)=974.895 E(IMPR)=140.486 E(VDW )=638.787 E(ELEC)=-13879.585 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=38.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.866 E(kin)=45.711 temperature=3.559 | | Etotal =49.065 grad(E)=0.338 E(BOND)=28.111 E(ANGL)=27.644 | | E(DIHE)=7.870 E(IMPR)=5.143 E(VDW )=30.473 E(ELEC)=33.688 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1703.334 E(kin)=6431.297 temperature=500.716 | | Etotal =-8134.631 grad(E)=34.859 E(BOND)=2040.228 E(ANGL)=1533.206 | | E(DIHE)=1014.500 E(IMPR)=143.411 E(VDW )=704.496 E(ELEC)=-13616.935 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=41.692 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=447.236 E(kin)=48.206 temperature=3.753 | | Etotal =445.111 grad(E)=0.664 E(BOND)=68.013 E(ANGL)=46.062 | | E(DIHE)=64.165 E(IMPR)=11.836 E(VDW )=101.597 E(ELEC)=285.856 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=7.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2153.443 E(kin)=6420.840 temperature=499.902 | | Etotal =-8574.283 grad(E)=34.455 E(BOND)=1961.904 E(ANGL)=1500.602 | | E(DIHE)=980.519 E(IMPR)=134.221 E(VDW )=466.972 E(ELEC)=-13652.632 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=32.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2161.405 E(kin)=6417.976 temperature=499.679 | | Etotal =-8579.380 grad(E)=34.310 E(BOND)=1967.830 E(ANGL)=1489.740 | | E(DIHE)=965.799 E(IMPR)=138.513 E(VDW )=563.297 E(ELEC)=-13741.493 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=32.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.922 E(kin)=30.117 temperature=2.345 | | Etotal =29.536 grad(E)=0.183 E(BOND)=30.874 E(ANGL)=21.866 | | E(DIHE)=7.455 E(IMPR)=6.764 E(VDW )=51.320 E(ELEC)=52.791 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=4.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1726.237 E(kin)=6430.631 temperature=500.664 | | Etotal =-8156.868 grad(E)=34.832 E(BOND)=2036.608 E(ANGL)=1531.033 | | E(DIHE)=1012.065 E(IMPR)=143.166 E(VDW )=697.436 E(ELEC)=-13623.163 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=41.239 | | 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 1000 steps ----------------------- | E(kin)+E(total)=447.211 E(kin)=47.554 temperature=3.702 | | Etotal =444.586 grad(E)=0.659 E(BOND)=68.491 E(ANGL)=46.144 | | E(DIHE)=63.457 E(IMPR)=11.684 E(VDW )=104.329 E(ELEC)=280.186 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=7.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2224.149 E(kin)=6405.430 temperature=498.702 | | Etotal =-8629.579 grad(E)=34.531 E(BOND)=2003.094 E(ANGL)=1471.834 | | E(DIHE)=948.224 E(IMPR)=137.571 E(VDW )=560.010 E(ELEC)=-13788.550 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=28.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2170.247 E(kin)=6430.672 temperature=500.667 | | Etotal =-8600.919 grad(E)=34.300 E(BOND)=1974.906 E(ANGL)=1471.620 | | E(DIHE)=967.402 E(IMPR)=135.691 E(VDW )=584.149 E(ELEC)=-13774.407 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=35.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.231 E(kin)=31.130 temperature=2.424 | | Etotal =42.258 grad(E)=0.247 E(BOND)=29.770 E(ANGL)=24.549 | | E(DIHE)=11.673 E(IMPR)=6.395 E(VDW )=40.478 E(ELEC)=34.869 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1747.380 E(kin)=6430.633 temperature=500.664 | | Etotal =-8178.013 grad(E)=34.806 E(BOND)=2033.670 E(ANGL)=1528.204 | | E(DIHE)=1009.938 E(IMPR)=142.810 E(VDW )=692.042 E(ELEC)=-13630.365 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=40.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=446.590 E(kin)=46.902 temperature=3.652 | | Etotal =444.153 grad(E)=0.656 E(BOND)=68.429 E(ANGL)=47.081 | | E(DIHE)=62.706 E(IMPR)=11.597 E(VDW )=105.006 E(ELEC)=275.429 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=7.711 | | 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 465556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2189.395 E(kin)=6438.373 temperature=501.267 | | Etotal =-8627.768 grad(E)=34.173 E(BOND)=1921.417 E(ANGL)=1507.206 | | E(DIHE)=972.630 E(IMPR)=120.205 E(VDW )=564.111 E(ELEC)=-13760.211 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=40.146 | | 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)=-2151.624 E(kin)=6418.460 temperature=499.716 | | Etotal =-8570.084 grad(E)=34.273 E(BOND)=1975.906 E(ANGL)=1469.457 | | E(DIHE)=954.380 E(IMPR)=128.311 E(VDW )=628.632 E(ELEC)=-13766.813 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=34.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.986 E(kin)=49.681 temperature=3.868 | | Etotal =65.961 grad(E)=0.217 E(BOND)=28.346 E(ANGL)=25.548 | | E(DIHE)=5.322 E(IMPR)=4.305 E(VDW )=37.836 E(ELEC)=19.285 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1765.755 E(kin)=6430.080 temperature=500.621 | | Etotal =-8195.835 grad(E)=34.782 E(BOND)=2031.044 E(ANGL)=1525.533 | | E(DIHE)=1007.413 E(IMPR)=142.151 E(VDW )=689.159 E(ELEC)=-13636.567 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=40.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=444.522 E(kin)=47.100 temperature=3.667 | | Etotal =441.784 grad(E)=0.652 E(BOND)=68.198 E(ANGL)=47.909 | | E(DIHE)=62.358 E(IMPR)=11.762 E(VDW )=103.753 E(ELEC)=270.624 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=7.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2190.424 E(kin)=6386.228 temperature=497.207 | | Etotal =-8576.652 grad(E)=34.588 E(BOND)=2008.842 E(ANGL)=1505.740 | | E(DIHE)=975.323 E(IMPR)=140.422 E(VDW )=637.666 E(ELEC)=-13887.809 | | E(HARM)=0.000 E(CDIH)=8.123 E(NCS )=0.000 E(NOE )=35.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.559 E(kin)=6421.715 temperature=499.970 | | Etotal =-8608.274 grad(E)=34.253 E(BOND)=1978.052 E(ANGL)=1469.242 | | E(DIHE)=968.533 E(IMPR)=130.341 E(VDW )=610.096 E(ELEC)=-13809.079 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=38.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.153 E(kin)=52.282 temperature=4.070 | | Etotal =61.436 grad(E)=0.318 E(BOND)=29.488 E(ANGL)=26.037 | | E(DIHE)=6.234 E(IMPR)=6.988 E(VDW )=28.981 E(ELEC)=56.682 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1784.051 E(kin)=6429.716 temperature=500.593 | | Etotal =-8213.767 grad(E)=34.759 E(BOND)=2028.740 E(ANGL)=1523.086 | | E(DIHE)=1005.723 E(IMPR)=141.637 E(VDW )=685.722 E(ELEC)=-13644.068 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=40.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=443.215 E(kin)=47.368 temperature=3.688 | | Etotal =440.370 grad(E)=0.650 E(BOND)=67.848 E(ANGL)=48.546 | | E(DIHE)=61.514 E(IMPR)=11.843 E(VDW )=102.923 E(ELEC)=267.265 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=7.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2157.094 E(kin)=6391.978 temperature=497.654 | | Etotal =-8549.072 grad(E)=34.143 E(BOND)=2010.073 E(ANGL)=1461.496 | | E(DIHE)=951.492 E(IMPR)=137.656 E(VDW )=578.852 E(ELEC)=-13729.200 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=36.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2182.764 E(kin)=6417.207 temperature=499.619 | | Etotal =-8599.971 grad(E)=34.261 E(BOND)=1976.240 E(ANGL)=1492.716 | | E(DIHE)=955.301 E(IMPR)=136.868 E(VDW )=591.502 E(ELEC)=-13789.412 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=32.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.175 E(kin)=38.924 temperature=3.031 | | Etotal =41.940 grad(E)=0.285 E(BOND)=33.532 E(ANGL)=27.669 | | E(DIHE)=9.988 E(IMPR)=2.536 E(VDW )=23.119 E(ELEC)=48.771 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=4.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1800.664 E(kin)=6429.195 temperature=500.552 | | Etotal =-8229.859 grad(E)=34.738 E(BOND)=2026.552 E(ANGL)=1521.820 | | E(DIHE)=1003.622 E(IMPR)=141.439 E(VDW )=681.796 E(ELEC)=-13650.124 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=40.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=441.151 E(kin)=47.113 temperature=3.668 | | Etotal =438.035 grad(E)=0.647 E(BOND)=67.590 E(ANGL)=48.242 | | E(DIHE)=61.090 E(IMPR)=11.644 E(VDW )=102.608 E(ELEC)=263.433 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=7.726 | | 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 467020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2077.649 E(kin)=6369.940 temperature=495.939 | | Etotal =-8447.589 grad(E)=34.492 E(BOND)=2051.688 E(ANGL)=1475.337 | | E(DIHE)=972.142 E(IMPR)=134.446 E(VDW )=541.320 E(ELEC)=-13667.333 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=41.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.792 E(kin)=6412.155 temperature=499.225 | | Etotal =-8532.947 grad(E)=34.374 E(BOND)=1986.261 E(ANGL)=1493.010 | | E(DIHE)=959.320 E(IMPR)=137.356 E(VDW )=588.420 E(ELEC)=-13732.210 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=30.180 | | 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)=30.247 E(kin)=45.432 temperature=3.537 | | Etotal =53.655 grad(E)=0.307 E(BOND)=36.272 E(ANGL)=31.941 | | E(DIHE)=7.269 E(IMPR)=2.836 E(VDW )=29.046 E(ELEC)=44.327 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=7.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1813.469 E(kin)=6428.513 temperature=500.499 | | Etotal =-8241.982 grad(E)=34.724 E(BOND)=2024.941 E(ANGL)=1520.668 | | E(DIHE)=1001.850 E(IMPR)=141.275 E(VDW )=678.061 E(ELEC)=-13653.407 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=39.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=436.809 E(kin)=47.165 temperature=3.672 | | Etotal =433.407 grad(E)=0.640 E(BOND)=67.087 E(ANGL)=48.030 | | E(DIHE)=60.499 E(IMPR)=11.451 E(VDW )=102.352 E(ELEC)=258.763 | | E(HARM)=0.000 E(CDIH)=2.544 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 | ------------------------------------------------------------------------------- NBONDS: found 466564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2115.150 E(kin)=6460.186 temperature=502.965 | | Etotal =-8575.336 grad(E)=34.121 E(BOND)=2027.084 E(ANGL)=1450.441 | | E(DIHE)=978.207 E(IMPR)=116.648 E(VDW )=574.823 E(ELEC)=-13768.350 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=39.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.599 E(kin)=6428.603 temperature=500.506 | | Etotal =-8498.203 grad(E)=34.367 E(BOND)=1983.117 E(ANGL)=1477.177 | | E(DIHE)=971.505 E(IMPR)=127.277 E(VDW )=563.049 E(ELEC)=-13659.503 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=35.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.639 E(kin)=42.658 temperature=3.321 | | Etotal =46.404 grad(E)=0.260 E(BOND)=32.070 E(ANGL)=23.608 | | E(DIHE)=7.960 E(IMPR)=6.089 E(VDW )=18.240 E(ELEC)=55.734 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.100 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1823.320 E(kin)=6428.517 temperature=500.499 | | Etotal =-8251.837 grad(E)=34.710 E(BOND)=2023.332 E(ANGL)=1518.995 | | E(DIHE)=1000.682 E(IMPR)=140.737 E(VDW )=673.637 E(ELEC)=-13653.642 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=39.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=431.164 E(kin)=47.000 temperature=3.659 | | Etotal =427.935 grad(E)=0.634 E(BOND)=66.572 E(ANGL)=48.058 | | E(DIHE)=59.631 E(IMPR)=11.609 E(VDW )=102.835 E(ELEC)=253.976 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=7.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2055.558 E(kin)=6534.971 temperature=508.787 | | Etotal =-8590.529 grad(E)=34.109 E(BOND)=2032.409 E(ANGL)=1474.955 | | E(DIHE)=956.833 E(IMPR)=128.077 E(VDW )=602.751 E(ELEC)=-13836.580 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=45.210 | | 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)=-2064.014 E(kin)=6416.603 temperature=499.572 | | Etotal =-8480.617 grad(E)=34.406 E(BOND)=1987.943 E(ANGL)=1531.536 | | E(DIHE)=965.237 E(IMPR)=128.402 E(VDW )=605.020 E(ELEC)=-13743.036 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=39.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.014 E(kin)=45.171 temperature=3.517 | | Etotal =61.076 grad(E)=0.200 E(BOND)=32.864 E(ANGL)=27.152 | | E(DIHE)=5.381 E(IMPR)=11.989 E(VDW )=16.023 E(ELEC)=28.908 | | E(HARM)=0.000 E(CDIH)=3.088 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1832.235 E(kin)=6428.075 temperature=500.465 | | Etotal =-8260.310 grad(E)=34.699 E(BOND)=2022.021 E(ANGL)=1519.460 | | E(DIHE)=999.370 E(IMPR)=140.280 E(VDW )=671.096 E(ELEC)=-13656.953 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=39.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=425.648 E(kin)=46.987 temperature=3.658 | | Etotal =422.315 grad(E)=0.626 E(BOND)=65.972 E(ANGL)=47.507 | | E(DIHE)=58.907 E(IMPR)=11.854 E(VDW )=101.788 E(ELEC)=249.862 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=7.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2191.496 E(kin)=6396.715 temperature=498.023 | | Etotal =-8588.211 grad(E)=34.384 E(BOND)=2036.268 E(ANGL)=1503.141 | | E(DIHE)=956.845 E(IMPR)=133.311 E(VDW )=565.065 E(ELEC)=-13824.053 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=37.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2144.837 E(kin)=6436.332 temperature=501.108 | | Etotal =-8581.169 grad(E)=34.298 E(BOND)=1980.649 E(ANGL)=1493.358 | | E(DIHE)=962.520 E(IMPR)=132.832 E(VDW )=595.297 E(ELEC)=-13788.506 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=37.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.463 E(kin)=36.070 temperature=2.808 | | Etotal =34.930 grad(E)=0.177 E(BOND)=35.306 E(ANGL)=21.332 | | E(DIHE)=4.296 E(IMPR)=6.356 E(VDW )=19.953 E(ELEC)=31.187 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=4.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1843.399 E(kin)=6428.370 temperature=500.488 | | Etotal =-8271.769 grad(E)=34.684 E(BOND)=2020.544 E(ANGL)=1518.528 | | E(DIHE)=998.054 E(IMPR)=140.014 E(VDW )=668.389 E(ELEC)=-13661.651 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=39.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=422.012 E(kin)=46.667 temperature=3.633 | | Etotal =419.010 grad(E)=0.620 E(BOND)=65.577 E(ANGL)=47.075 | | E(DIHE)=58.254 E(IMPR)=11.784 E(VDW )=101.009 E(ELEC)=246.641 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=7.760 | | 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 464054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2045.198 E(kin)=6478.385 temperature=504.382 | | Etotal =-8523.583 grad(E)=33.921 E(BOND)=1967.125 E(ANGL)=1460.223 | | E(DIHE)=977.026 E(IMPR)=147.742 E(VDW )=530.639 E(ELEC)=-13653.473 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=40.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2116.382 E(kin)=6404.705 temperature=498.645 | | Etotal =-8521.088 grad(E)=34.349 E(BOND)=1980.608 E(ANGL)=1499.684 | | E(DIHE)=962.987 E(IMPR)=138.101 E(VDW )=571.888 E(ELEC)=-13721.179 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=41.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.300 E(kin)=41.721 temperature=3.248 | | Etotal =66.493 grad(E)=0.249 E(BOND)=42.117 E(ANGL)=29.071 | | E(DIHE)=10.209 E(IMPR)=4.168 E(VDW )=47.939 E(ELEC)=98.413 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=4.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1852.813 E(kin)=6427.554 temperature=500.424 | | Etotal =-8280.367 grad(E)=34.673 E(BOND)=2019.167 E(ANGL)=1517.878 | | E(DIHE)=996.844 E(IMPR)=139.948 E(VDW )=665.061 E(ELEC)=-13663.704 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=39.636 | | 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 1450 steps ----------------------- | E(kin)+E(total)=417.784 E(kin)=46.705 temperature=3.636 | | Etotal =414.412 grad(E)=0.614 E(BOND)=65.317 E(ANGL)=46.697 | | E(DIHE)=57.629 E(IMPR)=11.610 E(VDW )=101.194 E(ELEC)=243.282 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2067.394 E(kin)=6337.285 temperature=493.396 | | Etotal =-8404.679 grad(E)=34.737 E(BOND)=2009.385 E(ANGL)=1516.621 | | E(DIHE)=948.031 E(IMPR)=141.523 E(VDW )=606.793 E(ELEC)=-13666.301 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=34.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2077.123 E(kin)=6422.959 temperature=500.066 | | Etotal =-8500.081 grad(E)=34.397 E(BOND)=1979.012 E(ANGL)=1512.018 | | E(DIHE)=958.664 E(IMPR)=149.026 E(VDW )=582.023 E(ELEC)=-13719.088 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=32.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.355 E(kin)=34.081 temperature=2.653 | | Etotal =37.199 grad(E)=0.243 E(BOND)=36.325 E(ANGL)=25.212 | | E(DIHE)=15.265 E(IMPR)=3.134 E(VDW )=18.587 E(ELEC)=37.136 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1860.290 E(kin)=6427.401 temperature=500.412 | | Etotal =-8287.690 grad(E)=34.664 E(BOND)=2017.828 E(ANGL)=1517.682 | | E(DIHE)=995.572 E(IMPR)=140.251 E(VDW )=662.293 E(ELEC)=-13665.550 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=39.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=412.746 E(kin)=46.347 temperature=3.608 | | Etotal =409.408 grad(E)=0.607 E(BOND)=64.962 E(ANGL)=46.154 | | E(DIHE)=57.141 E(IMPR)=11.544 E(VDW )=100.661 E(ELEC)=239.496 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=7.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1999.354 E(kin)=6411.777 temperature=499.196 | | Etotal =-8411.131 grad(E)=34.656 E(BOND)=1995.078 E(ANGL)=1513.540 | | E(DIHE)=953.414 E(IMPR)=152.430 E(VDW )=557.632 E(ELEC)=-13633.103 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=41.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2025.894 E(kin)=6415.198 temperature=499.462 | | Etotal =-8441.092 grad(E)=34.490 E(BOND)=1986.430 E(ANGL)=1504.496 | | E(DIHE)=953.474 E(IMPR)=147.567 E(VDW )=556.869 E(ELEC)=-13631.832 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=37.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.552 E(kin)=36.260 temperature=2.823 | | Etotal =38.818 grad(E)=0.280 E(BOND)=35.903 E(ANGL)=26.427 | | E(DIHE)=2.845 E(IMPR)=6.646 E(VDW )=29.696 E(ELEC)=36.873 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1865.632 E(kin)=6427.007 temperature=500.382 | | Etotal =-8292.639 grad(E)=34.658 E(BOND)=2016.815 E(ANGL)=1517.257 | | E(DIHE)=994.214 E(IMPR)=140.487 E(VDW )=658.893 E(ELEC)=-13664.462 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=39.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=407.100 E(kin)=46.106 temperature=3.590 | | Etotal =403.721 grad(E)=0.600 E(BOND)=64.470 E(ANGL)=45.710 | | E(DIHE)=56.704 E(IMPR)=11.492 E(VDW )=100.902 E(ELEC)=235.770 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=7.630 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1927.714 E(kin)=6399.409 temperature=498.233 | | Etotal =-8327.123 grad(E)=35.007 E(BOND)=2025.941 E(ANGL)=1550.154 | | E(DIHE)=948.060 E(IMPR)=141.137 E(VDW )=528.773 E(ELEC)=-13574.524 | | E(HARM)=0.000 E(CDIH)=12.181 E(NCS )=0.000 E(NOE )=41.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1965.595 E(kin)=6415.067 temperature=499.452 | | Etotal =-8380.662 grad(E)=34.488 E(BOND)=1994.328 E(ANGL)=1518.169 | | E(DIHE)=946.863 E(IMPR)=141.646 E(VDW )=568.960 E(ELEC)=-13594.407 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=38.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.325 E(kin)=48.640 temperature=3.787 | | Etotal =55.798 grad(E)=0.405 E(BOND)=40.317 E(ANGL)=32.326 | | E(DIHE)=6.394 E(IMPR)=5.579 E(VDW )=23.000 E(ELEC)=33.504 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=1.861 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1868.755 E(kin)=6426.634 temperature=500.353 | | Etotal =-8295.390 grad(E)=34.653 E(BOND)=2016.113 E(ANGL)=1517.286 | | E(DIHE)=992.734 E(IMPR)=140.523 E(VDW )=656.082 E(ELEC)=-13662.273 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=39.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=401.102 E(kin)=46.234 temperature=3.600 | | Etotal =397.781 grad(E)=0.596 E(BOND)=63.973 E(ANGL)=45.352 | | E(DIHE)=56.427 E(IMPR)=11.356 E(VDW )=100.620 E(ELEC)=232.452 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1952.559 E(kin)=6310.051 temperature=491.276 | | Etotal =-8262.610 grad(E)=35.240 E(BOND)=2017.283 E(ANGL)=1514.500 | | E(DIHE)=953.964 E(IMPR)=134.600 E(VDW )=562.028 E(ELEC)=-13484.457 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=34.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1924.668 E(kin)=6423.030 temperature=500.072 | | Etotal =-8347.699 grad(E)=34.545 E(BOND)=1997.666 E(ANGL)=1501.650 | | E(DIHE)=955.959 E(IMPR)=132.167 E(VDW )=561.784 E(ELEC)=-13548.448 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=45.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.988 E(kin)=48.751 temperature=3.796 | | Etotal =54.515 grad(E)=0.404 E(BOND)=33.913 E(ANGL)=36.866 | | E(DIHE)=6.228 E(IMPR)=7.715 E(VDW )=23.239 E(ELEC)=29.236 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1870.450 E(kin)=6426.525 temperature=500.344 | | Etotal =-8296.975 grad(E)=34.649 E(BOND)=2015.554 E(ANGL)=1516.812 | | E(DIHE)=991.620 E(IMPR)=140.270 E(VDW )=653.225 E(ELEC)=-13658.824 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=39.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=395.122 E(kin)=46.317 temperature=3.606 | | Etotal =391.925 grad(E)=0.591 E(BOND)=63.351 E(ANGL)=45.198 | | E(DIHE)=55.933 E(IMPR)=11.354 E(VDW )=100.475 E(ELEC)=229.789 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=7.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1901.027 E(kin)=6400.531 temperature=498.320 | | Etotal =-8301.558 grad(E)=34.722 E(BOND)=1957.922 E(ANGL)=1573.423 | | E(DIHE)=969.471 E(IMPR)=138.607 E(VDW )=537.756 E(ELEC)=-13527.096 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=46.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1889.460 E(kin)=6417.445 temperature=499.637 | | Etotal =-8306.905 grad(E)=34.548 E(BOND)=1998.470 E(ANGL)=1527.069 | | E(DIHE)=959.650 E(IMPR)=134.429 E(VDW )=527.033 E(ELEC)=-13494.319 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=36.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.657 E(kin)=42.218 temperature=3.287 | | Etotal =46.353 grad(E)=0.289 E(BOND)=34.649 E(ANGL)=37.218 | | E(DIHE)=6.472 E(IMPR)=5.937 E(VDW )=14.780 E(ELEC)=38.738 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=5.610 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1871.009 E(kin)=6426.258 temperature=500.323 | | Etotal =-8297.267 grad(E)=34.646 E(BOND)=2015.051 E(ANGL)=1517.113 | | E(DIHE)=990.679 E(IMPR)=140.098 E(VDW )=649.513 E(ELEC)=-13653.985 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=39.445 | | 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 1700 steps ----------------------- | E(kin)+E(total)=389.317 E(kin)=46.227 temperature=3.599 | | Etotal =386.204 grad(E)=0.585 E(BOND)=62.761 E(ANGL)=45.017 | | E(DIHE)=55.379 E(IMPR)=11.275 E(VDW )=101.288 E(ELEC)=228.181 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=7.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1950.468 E(kin)=6421.405 temperature=499.946 | | Etotal =-8371.873 grad(E)=34.416 E(BOND)=1953.610 E(ANGL)=1541.109 | | E(DIHE)=957.595 E(IMPR)=126.383 E(VDW )=451.341 E(ELEC)=-13445.276 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=39.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1952.053 E(kin)=6427.964 temperature=500.456 | | Etotal =-8380.017 grad(E)=34.473 E(BOND)=1993.803 E(ANGL)=1524.517 | | E(DIHE)=960.486 E(IMPR)=140.536 E(VDW )=511.914 E(ELEC)=-13554.078 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=37.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.321 E(kin)=42.127 temperature=3.280 | | Etotal =51.481 grad(E)=0.321 E(BOND)=38.511 E(ANGL)=40.713 | | E(DIHE)=7.114 E(IMPR)=7.800 E(VDW )=30.853 E(ELEC)=42.599 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=5.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1873.324 E(kin)=6426.307 temperature=500.327 | | Etotal =-8299.631 grad(E)=34.641 E(BOND)=2014.444 E(ANGL)=1517.325 | | E(DIHE)=989.817 E(IMPR)=140.110 E(VDW )=645.582 E(ELEC)=-13651.131 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=39.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=384.004 E(kin)=46.116 temperature=3.590 | | Etotal =380.995 grad(E)=0.580 E(BOND)=62.300 E(ANGL)=44.916 | | E(DIHE)=54.827 E(IMPR)=11.191 E(VDW )=102.562 E(ELEC)=225.628 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1890.630 E(kin)=6394.091 temperature=497.819 | | Etotal =-8284.721 grad(E)=34.352 E(BOND)=1941.431 E(ANGL)=1588.364 | | E(DIHE)=955.928 E(IMPR)=143.783 E(VDW )=570.816 E(ELEC)=-13525.657 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=35.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1925.524 E(kin)=6413.846 temperature=499.357 | | Etotal =-8339.370 grad(E)=34.512 E(BOND)=1982.184 E(ANGL)=1526.209 | | E(DIHE)=955.995 E(IMPR)=135.539 E(VDW )=498.124 E(ELEC)=-13482.666 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=39.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.755 E(kin)=34.192 temperature=2.662 | | Etotal =38.980 grad(E)=0.291 E(BOND)=36.419 E(ANGL)=36.887 | | E(DIHE)=3.991 E(IMPR)=7.457 E(VDW )=38.554 E(ELEC)=41.474 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1874.774 E(kin)=6425.961 temperature=500.300 | | Etotal =-8300.735 grad(E)=34.638 E(BOND)=2013.548 E(ANGL)=1517.572 | | E(DIHE)=988.877 E(IMPR)=139.983 E(VDW )=641.486 E(ELEC)=-13646.451 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=39.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=378.741 E(kin)=45.872 temperature=3.571 | | Etotal =375.779 grad(E)=0.574 E(BOND)=61.955 E(ANGL)=44.737 | | E(DIHE)=54.349 E(IMPR)=11.129 E(VDW )=104.188 E(ELEC)=224.295 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=7.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1964.346 E(kin)=6426.018 temperature=500.305 | | Etotal =-8390.364 grad(E)=34.447 E(BOND)=1978.666 E(ANGL)=1486.482 | | E(DIHE)=949.407 E(IMPR)=131.970 E(VDW )=521.838 E(ELEC)=-13510.342 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=47.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1919.953 E(kin)=6432.411 temperature=500.802 | | Etotal =-8352.364 grad(E)=34.550 E(BOND)=1988.618 E(ANGL)=1526.005 | | E(DIHE)=950.053 E(IMPR)=134.611 E(VDW )=552.526 E(ELEC)=-13549.653 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=40.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.839 E(kin)=35.831 temperature=2.790 | | Etotal =48.506 grad(E)=0.283 E(BOND)=31.207 E(ANGL)=33.757 | | E(DIHE)=5.068 E(IMPR)=8.981 E(VDW )=25.733 E(ELEC)=32.270 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=5.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1875.996 E(kin)=6426.135 temperature=500.314 | | Etotal =-8302.130 grad(E)=34.636 E(BOND)=2012.874 E(ANGL)=1517.800 | | E(DIHE)=987.828 E(IMPR)=139.838 E(VDW )=639.081 E(ELEC)=-13643.835 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=39.430 | | E(COUP)=0.000 E(CARB)=0.000 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)=373.701 E(kin)=45.642 temperature=3.553 | | Etotal =370.847 grad(E)=0.568 E(BOND)=61.461 E(ANGL)=44.497 | | E(DIHE)=53.985 E(IMPR)=11.111 E(VDW )=103.865 E(ELEC)=221.863 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=7.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1973.894 E(kin)=6483.552 temperature=504.784 | | Etotal =-8457.447 grad(E)=34.389 E(BOND)=1961.747 E(ANGL)=1491.707 | | E(DIHE)=945.658 E(IMPR)=117.405 E(VDW )=603.730 E(ELEC)=-13622.270 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=40.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1960.282 E(kin)=6425.078 temperature=500.231 | | Etotal =-8385.360 grad(E)=34.531 E(BOND)=1990.778 E(ANGL)=1520.151 | | E(DIHE)=949.807 E(IMPR)=127.853 E(VDW )=542.171 E(ELEC)=-13562.603 | | E(HARM)=0.000 E(CDIH)=4.703 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 50 steps ----------------------- | E(kin)+E(total)=30.353 E(kin)=45.668 temperature=3.556 | | Etotal =52.153 grad(E)=0.258 E(BOND)=38.262 E(ANGL)=41.491 | | E(DIHE)=3.758 E(IMPR)=5.153 E(VDW )=33.230 E(ELEC)=50.923 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=4.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1878.214 E(kin)=6426.107 temperature=500.312 | | Etotal =-8304.321 grad(E)=34.633 E(BOND)=2012.293 E(ANGL)=1517.862 | | E(DIHE)=986.827 E(IMPR)=139.523 E(VDW )=636.531 E(ELEC)=-13641.697 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=39.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=369.031 E(kin)=45.643 temperature=3.554 | | Etotal =366.275 grad(E)=0.563 E(BOND)=61.066 E(ANGL)=44.422 | | E(DIHE)=53.619 E(IMPR)=11.162 E(VDW )=103.796 E(ELEC)=219.465 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1998.953 E(kin)=6398.849 temperature=498.189 | | Etotal =-8397.801 grad(E)=34.129 E(BOND)=1968.163 E(ANGL)=1526.976 | | E(DIHE)=963.025 E(IMPR)=137.420 E(VDW )=542.495 E(ELEC)=-13573.313 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=34.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1995.557 E(kin)=6422.279 temperature=500.014 | | Etotal =-8417.835 grad(E)=34.424 E(BOND)=1981.271 E(ANGL)=1527.070 | | E(DIHE)=954.215 E(IMPR)=122.720 E(VDW )=560.397 E(ELEC)=-13601.576 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=33.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.575 E(kin)=48.058 temperature=3.742 | | Etotal =54.079 grad(E)=0.223 E(BOND)=22.673 E(ANGL)=22.561 | | E(DIHE)=8.916 E(IMPR)=6.699 E(VDW )=24.074 E(ELEC)=31.325 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1881.222 E(kin)=6426.009 temperature=500.304 | | Etotal =-8307.231 grad(E)=34.627 E(BOND)=2011.497 E(ANGL)=1518.098 | | E(DIHE)=985.991 E(IMPR)=139.092 E(VDW )=634.579 E(ELEC)=-13640.669 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=39.343 | | 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 1950 steps ----------------------- | E(kin)+E(total)=364.783 E(kin)=45.710 temperature=3.559 | | Etotal =362.097 grad(E)=0.557 E(BOND)=60.586 E(ANGL)=44.021 | | E(DIHE)=53.197 E(IMPR)=11.384 E(VDW )=103.233 E(ELEC)=216.784 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=7.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1913.904 E(kin)=6484.497 temperature=504.858 | | Etotal =-8398.401 grad(E)=34.037 E(BOND)=1980.802 E(ANGL)=1481.858 | | E(DIHE)=961.628 E(IMPR)=140.410 E(VDW )=505.881 E(ELEC)=-13509.104 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=32.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.721 E(kin)=6413.334 temperature=499.317 | | Etotal =-8335.056 grad(E)=34.474 E(BOND)=1985.668 E(ANGL)=1530.582 | | E(DIHE)=962.124 E(IMPR)=131.405 E(VDW )=559.310 E(ELEC)=-13543.029 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=34.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.611 E(kin)=36.620 temperature=2.851 | | Etotal =44.010 grad(E)=0.329 E(BOND)=26.302 E(ANGL)=30.694 | | E(DIHE)=6.874 E(IMPR)=5.671 E(VDW )=47.425 E(ELEC)=61.501 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=3.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1882.235 E(kin)=6425.692 temperature=500.279 | | Etotal =-8307.927 grad(E)=34.624 E(BOND)=2010.852 E(ANGL)=1518.410 | | E(DIHE)=985.395 E(IMPR)=138.900 E(VDW )=632.697 E(ELEC)=-13638.228 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=39.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=360.291 E(kin)=45.548 temperature=3.546 | | Etotal =357.636 grad(E)=0.553 E(BOND)=60.103 E(ANGL)=43.781 | | E(DIHE)=52.671 E(IMPR)=11.340 E(VDW )=102.883 E(ELEC)=214.819 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4309 SELRPN: 0 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.00171 0.00059 0.00814 ang. mom. [amu A/ps] : 173383.07417 8028.98990 -42995.81107 kin. ener. [Kcal/mol] : 0.01788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 9082 exclusions, 2702 interactions(1-4) and 6380 GB exclusions NBONDS: found 462098 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)=-1278.558 E(kin)=6414.130 temperature=499.379 | | Etotal =-7692.688 grad(E)=33.705 E(BOND)=1956.773 E(ANGL)=1514.352 | | E(DIHE)=1602.714 E(IMPR)=196.574 E(VDW )=505.881 E(ELEC)=-13509.104 | | E(HARM)=0.000 E(CDIH)=7.872 E(NCS )=0.000 E(NOE )=32.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1380.891 E(kin)=6440.014 temperature=501.394 | | Etotal =-7820.905 grad(E)=34.124 E(BOND)=2015.846 E(ANGL)=1540.659 | | E(DIHE)=1523.089 E(IMPR)=162.621 E(VDW )=545.372 E(ELEC)=-13657.621 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=44.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1285.958 E(kin)=6435.495 temperature=501.043 | | Etotal =-7721.453 grad(E)=34.595 E(BOND)=2004.144 E(ANGL)=1557.994 | | E(DIHE)=1541.821 E(IMPR)=178.817 E(VDW )=522.513 E(ELEC)=-13567.851 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=37.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.560 E(kin)=51.575 temperature=4.015 | | Etotal =81.042 grad(E)=0.444 E(BOND)=36.401 E(ANGL)=36.612 | | E(DIHE)=29.398 E(IMPR)=13.867 E(VDW )=30.963 E(ELEC)=76.073 | | E(HARM)=0.000 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=6.255 | | 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 462002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1429.624 E(kin)=6431.643 temperature=500.743 | | Etotal =-7861.267 grad(E)=34.933 E(BOND)=2032.658 E(ANGL)=1525.421 | | E(DIHE)=1512.815 E(IMPR)=153.389 E(VDW )=568.868 E(ELEC)=-13700.839 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=41.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1381.727 E(kin)=6431.295 temperature=500.716 | | Etotal =-7813.022 grad(E)=34.479 E(BOND)=1996.481 E(ANGL)=1551.476 | | E(DIHE)=1524.528 E(IMPR)=151.429 E(VDW )=560.695 E(ELEC)=-13642.311 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=39.363 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.976 E(kin)=50.713 temperature=3.948 | | Etotal =58.370 grad(E)=0.327 E(BOND)=43.224 E(ANGL)=27.602 | | E(DIHE)=6.241 E(IMPR)=5.424 E(VDW )=20.293 E(ELEC)=44.509 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=7.076 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1333.842 E(kin)=6433.395 temperature=500.879 | | Etotal =-7767.237 grad(E)=34.537 E(BOND)=2000.313 E(ANGL)=1554.735 | | E(DIHE)=1533.174 E(IMPR)=165.123 E(VDW )=541.604 E(ELEC)=-13605.081 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=65.037 E(kin)=51.189 temperature=3.985 | | Etotal =84.165 grad(E)=0.394 E(BOND)=40.142 E(ANGL)=32.585 | | E(DIHE)=22.942 E(IMPR)=17.274 E(VDW )=32.399 E(ELEC)=72.596 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=6.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1523.150 E(kin)=6377.581 temperature=496.534 | | Etotal =-7900.731 grad(E)=34.243 E(BOND)=1952.394 E(ANGL)=1544.155 | | E(DIHE)=1507.602 E(IMPR)=161.932 E(VDW )=507.328 E(ELEC)=-13622.434 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=46.431 | | 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)=-1500.715 E(kin)=6430.040 temperature=500.618 | | Etotal =-7930.755 grad(E)=34.346 E(BOND)=1986.859 E(ANGL)=1538.898 | | E(DIHE)=1513.546 E(IMPR)=159.485 E(VDW )=552.671 E(ELEC)=-13729.678 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=43.170 | | 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)=50.135 E(kin)=53.063 temperature=4.131 | | Etotal =66.021 grad(E)=0.275 E(BOND)=38.533 E(ANGL)=30.409 | | E(DIHE)=6.873 E(IMPR)=7.239 E(VDW )=27.417 E(ELEC)=61.248 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=3.865 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1389.466 E(kin)=6432.277 temperature=500.792 | | Etotal =-7821.743 grad(E)=34.473 E(BOND)=1995.828 E(ANGL)=1549.456 | | E(DIHE)=1526.631 E(IMPR)=163.244 E(VDW )=545.293 E(ELEC)=-13646.613 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=40.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.226 E(kin)=51.845 temperature=4.036 | | Etotal =110.078 grad(E)=0.370 E(BOND)=40.117 E(ANGL)=32.739 | | E(DIHE)=21.267 E(IMPR)=14.949 E(VDW )=31.267 E(ELEC)=90.630 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=6.346 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1417.761 E(kin)=6406.099 temperature=498.754 | | Etotal =-7823.860 grad(E)=34.304 E(BOND)=1919.605 E(ANGL)=1573.164 | | E(DIHE)=1516.555 E(IMPR)=171.204 E(VDW )=581.203 E(ELEC)=-13620.374 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=27.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1432.797 E(kin)=6409.671 temperature=499.032 | | Etotal =-7842.468 grad(E)=34.440 E(BOND)=1989.883 E(ANGL)=1564.944 | | E(DIHE)=1501.653 E(IMPR)=165.485 E(VDW )=558.141 E(ELEC)=-13667.136 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=38.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.440 E(kin)=40.941 temperature=3.188 | | Etotal =37.929 grad(E)=0.248 E(BOND)=34.934 E(ANGL)=24.120 | | E(DIHE)=6.649 E(IMPR)=2.424 E(VDW )=19.805 E(ELEC)=29.999 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=10.103 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1400.299 E(kin)=6426.625 temperature=500.352 | | Etotal =-7826.924 grad(E)=34.465 E(BOND)=1994.342 E(ANGL)=1553.328 | | E(DIHE)=1520.387 E(IMPR)=163.804 E(VDW )=548.505 E(ELEC)=-13651.744 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=39.707 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.020 E(kin)=50.307 temperature=3.917 | | Etotal =97.612 grad(E)=0.344 E(BOND)=38.971 E(ANGL)=31.532 | | E(DIHE)=21.616 E(IMPR)=13.039 E(VDW )=29.363 E(ELEC)=80.401 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=7.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.01914 0.03730 -0.02962 ang. mom. [amu A/ps] : -36014.88978 -38671.04746 -59474.73768 kin. ener. [Kcal/mol] : 0.67845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-1650.438 E(kin)=6094.754 temperature=474.514 | | Etotal =-7745.193 grad(E)=33.986 E(BOND)=1893.908 E(ANGL)=1609.045 | | E(DIHE)=1516.555 E(IMPR)=239.686 E(VDW )=581.203 E(ELEC)=-13620.374 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=27.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1921.004 E(kin)=6053.247 temperature=471.282 | | Etotal =-7974.250 grad(E)=33.872 E(BOND)=1901.196 E(ANGL)=1537.283 | | E(DIHE)=1498.563 E(IMPR)=213.037 E(VDW )=507.503 E(ELEC)=-13668.260 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=33.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.588 E(kin)=6133.570 temperature=477.536 | | Etotal =-7986.158 grad(E)=33.633 E(BOND)=1913.787 E(ANGL)=1525.966 | | E(DIHE)=1499.081 E(IMPR)=213.110 E(VDW )=539.074 E(ELEC)=-13717.997 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=36.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.967 E(kin)=45.662 temperature=3.555 | | Etotal =87.409 grad(E)=0.253 E(BOND)=33.878 E(ANGL)=25.874 | | E(DIHE)=7.813 E(IMPR)=11.707 E(VDW )=18.762 E(ELEC)=31.209 | | E(HARM)=0.000 E(CDIH)=2.986 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 461674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2057.100 E(kin)=6129.251 temperature=477.200 | | Etotal =-8186.350 grad(E)=33.425 E(BOND)=1871.343 E(ANGL)=1480.961 | | E(DIHE)=1490.551 E(IMPR)=193.051 E(VDW )=560.930 E(ELEC)=-13832.343 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=42.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.174 E(kin)=6120.326 temperature=476.505 | | Etotal =-8074.500 grad(E)=33.447 E(BOND)=1904.096 E(ANGL)=1482.082 | | E(DIHE)=1506.314 E(IMPR)=201.862 E(VDW )=593.218 E(ELEC)=-13800.366 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=33.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.342 E(kin)=33.857 temperature=2.636 | | Etotal =67.880 grad(E)=0.282 E(BOND)=33.204 E(ANGL)=24.250 | | E(DIHE)=7.962 E(IMPR)=8.046 E(VDW )=54.140 E(ELEC)=66.972 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1903.381 E(kin)=6126.948 temperature=477.020 | | Etotal =-8030.329 grad(E)=33.540 E(BOND)=1908.942 E(ANGL)=1504.024 | | E(DIHE)=1502.698 E(IMPR)=207.486 E(VDW )=566.146 E(ELEC)=-13759.182 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=34.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.966 E(kin)=40.737 temperature=3.172 | | Etotal =89.861 grad(E)=0.283 E(BOND)=33.891 E(ANGL)=33.320 | | E(DIHE)=8.677 E(IMPR)=11.512 E(VDW )=48.729 E(ELEC)=66.526 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2182.301 E(kin)=6152.234 temperature=478.989 | | Etotal =-8334.535 grad(E)=32.921 E(BOND)=1812.126 E(ANGL)=1463.733 | | E(DIHE)=1506.568 E(IMPR)=185.420 E(VDW )=524.459 E(ELEC)=-13875.910 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=43.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.954 E(kin)=6115.852 temperature=476.156 | | Etotal =-8219.806 grad(E)=33.224 E(BOND)=1879.837 E(ANGL)=1460.071 | | E(DIHE)=1506.693 E(IMPR)=187.313 E(VDW )=499.742 E(ELEC)=-13797.484 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=38.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.771 E(kin)=39.130 temperature=3.046 | | Etotal =57.927 grad(E)=0.292 E(BOND)=31.291 E(ANGL)=34.096 | | E(DIHE)=8.851 E(IMPR)=6.564 E(VDW )=23.589 E(ELEC)=54.433 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=6.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1970.239 E(kin)=6123.249 temperature=476.732 | | Etotal =-8093.488 grad(E)=33.435 E(BOND)=1899.240 E(ANGL)=1489.373 | | E(DIHE)=1504.029 E(IMPR)=200.762 E(VDW )=544.011 E(ELEC)=-13771.949 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=36.041 | | E(COUP)=0.000 E(CARB)=0.000 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)=124.523 E(kin)=40.547 temperature=3.157 | | Etotal =120.333 grad(E)=0.323 E(BOND)=35.782 E(ANGL)=39.458 | | E(DIHE)=8.936 E(IMPR)=13.898 E(VDW )=52.425 E(ELEC)=65.300 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=5.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2183.478 E(kin)=6133.336 temperature=477.518 | | Etotal =-8316.814 grad(E)=32.911 E(BOND)=1877.615 E(ANGL)=1437.178 | | E(DIHE)=1515.140 E(IMPR)=190.943 E(VDW )=601.676 E(ELEC)=-13975.079 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=34.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.959 E(kin)=6101.238 temperature=475.019 | | Etotal =-8248.198 grad(E)=33.185 E(BOND)=1887.359 E(ANGL)=1447.552 | | E(DIHE)=1503.646 E(IMPR)=197.559 E(VDW )=571.346 E(ELEC)=-13902.202 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=41.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.941 E(kin)=36.448 temperature=2.838 | | Etotal =37.697 grad(E)=0.196 E(BOND)=31.247 E(ANGL)=29.938 | | E(DIHE)=9.434 E(IMPR)=6.994 E(VDW )=27.531 E(ELEC)=28.850 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=5.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2014.419 E(kin)=6117.747 temperature=476.304 | | Etotal =-8132.165 grad(E)=33.372 E(BOND)=1896.270 E(ANGL)=1478.918 | | E(DIHE)=1503.934 E(IMPR)=199.961 E(VDW )=550.845 E(ELEC)=-13804.512 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=37.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.536 E(kin)=40.694 temperature=3.168 | | Etotal =125.312 grad(E)=0.315 E(BOND)=35.083 E(ANGL)=41.469 | | E(DIHE)=9.065 E(IMPR)=12.610 E(VDW )=48.896 E(ELEC)=81.162 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=6.128 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.00393 0.06963 -0.06121 ang. mom. [amu A/ps] : 230283.35476 -91989.27196-180388.86627 kin. ener. [Kcal/mol] : 2.21701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-2568.129 E(kin)=5664.600 temperature=441.024 | | Etotal =-8232.729 grad(E)=32.610 E(BOND)=1851.583 E(ANGL)=1470.918 | | E(DIHE)=1515.140 E(IMPR)=267.321 E(VDW )=601.676 E(ELEC)=-13975.079 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=34.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2661.198 E(kin)=5857.986 temperature=456.080 | | Etotal =-8519.185 grad(E)=32.030 E(BOND)=1814.492 E(ANGL)=1326.829 | | E(DIHE)=1504.405 E(IMPR)=201.743 E(VDW )=493.917 E(ELEC)=-13907.769 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=42.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.762 E(kin)=5795.000 temperature=451.176 | | Etotal =-8387.762 grad(E)=32.739 E(BOND)=1854.783 E(ANGL)=1390.542 | | E(DIHE)=1507.771 E(IMPR)=229.091 E(VDW )=539.784 E(ELEC)=-13954.378 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=41.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.960 E(kin)=47.333 temperature=3.685 | | Etotal =74.975 grad(E)=0.377 E(BOND)=26.231 E(ANGL)=38.710 | | E(DIHE)=8.183 E(IMPR)=15.683 E(VDW )=70.024 E(ELEC)=39.335 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=7.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2711.290 E(kin)=5801.487 temperature=451.681 | | Etotal =-8512.777 grad(E)=32.154 E(BOND)=1843.028 E(ANGL)=1362.195 | | E(DIHE)=1480.301 E(IMPR)=210.751 E(VDW )=565.110 E(ELEC)=-14019.103 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=41.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2691.336 E(kin)=5785.016 temperature=450.399 | | Etotal =-8476.352 grad(E)=32.588 E(BOND)=1837.810 E(ANGL)=1390.074 | | E(DIHE)=1495.745 E(IMPR)=210.163 E(VDW )=547.631 E(ELEC)=-14001.162 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=38.816 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.744 E(kin)=36.745 temperature=2.861 | | Etotal =41.008 grad(E)=0.442 E(BOND)=25.222 E(ANGL)=39.651 | | E(DIHE)=11.606 E(IMPR)=4.861 E(VDW )=21.003 E(ELEC)=38.736 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=9.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2642.049 E(kin)=5790.008 temperature=450.787 | | Etotal =-8432.057 grad(E)=32.664 E(BOND)=1846.297 E(ANGL)=1390.308 | | E(DIHE)=1501.758 E(IMPR)=219.627 E(VDW )=543.708 E(ELEC)=-13977.770 | | E(HARM)=0.000 E(CDIH)=3.704 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 100 steps ----------------------- | E(kin)+E(total)=64.499 E(kin)=42.664 temperature=3.322 | | Etotal =74.924 grad(E)=0.418 E(BOND)=27.095 E(ANGL)=39.184 | | E(DIHE)=11.704 E(IMPR)=14.978 E(VDW )=51.842 E(ELEC)=45.509 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=8.655 | | 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 464442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2738.298 E(kin)=5806.599 temperature=452.079 | | Etotal =-8544.898 grad(E)=32.465 E(BOND)=1819.931 E(ANGL)=1362.033 | | E(DIHE)=1509.462 E(IMPR)=202.237 E(VDW )=534.995 E(ELEC)=-14005.308 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=26.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2728.251 E(kin)=5784.225 temperature=450.337 | | Etotal =-8512.476 grad(E)=32.493 E(BOND)=1827.122 E(ANGL)=1392.352 | | E(DIHE)=1492.577 E(IMPR)=205.834 E(VDW )=566.770 E(ELEC)=-14039.857 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=38.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.801 E(kin)=42.425 temperature=3.303 | | Etotal =45.277 grad(E)=0.415 E(BOND)=34.754 E(ANGL)=30.608 | | E(DIHE)=7.211 E(IMPR)=9.810 E(VDW )=20.522 E(ELEC)=21.218 | | E(HARM)=0.000 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=9.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2670.783 E(kin)=5788.080 temperature=450.637 | | Etotal =-8458.863 grad(E)=32.607 E(BOND)=1839.905 E(ANGL)=1390.989 | | E(DIHE)=1498.698 E(IMPR)=215.030 E(VDW )=551.395 E(ELEC)=-13998.466 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=39.864 | | 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 150 steps ----------------------- | E(kin)+E(total)=67.141 E(kin)=42.672 temperature=3.322 | | Etotal =76.570 grad(E)=0.425 E(BOND)=31.205 E(ANGL)=36.562 | | E(DIHE)=11.287 E(IMPR)=14.964 E(VDW )=45.280 E(ELEC)=48.861 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2907.666 E(kin)=5773.586 temperature=449.509 | | Etotal =-8681.251 grad(E)=32.472 E(BOND)=1819.371 E(ANGL)=1363.293 | | E(DIHE)=1494.427 E(IMPR)=202.643 E(VDW )=717.484 E(ELEC)=-14336.382 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=53.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2756.444 E(kin)=5800.624 temperature=451.614 | | Etotal =-8557.068 grad(E)=32.471 E(BOND)=1830.010 E(ANGL)=1391.020 | | E(DIHE)=1492.496 E(IMPR)=206.125 E(VDW )=612.125 E(ELEC)=-14135.816 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=43.386 | | 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)=60.648 E(kin)=50.972 temperature=3.969 | | Etotal =91.497 grad(E)=0.229 E(BOND)=36.821 E(ANGL)=29.181 | | E(DIHE)=5.787 E(IMPR)=9.100 E(VDW )=69.731 E(ELEC)=154.124 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=10.146 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2692.198 E(kin)=5791.216 temperature=450.882 | | Etotal =-8483.414 grad(E)=32.573 E(BOND)=1837.431 E(ANGL)=1390.997 | | E(DIHE)=1497.148 E(IMPR)=212.803 E(VDW )=566.578 E(ELEC)=-14032.803 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=40.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=75.341 E(kin)=45.218 temperature=3.521 | | Etotal =91.095 grad(E)=0.390 E(BOND)=32.979 E(ANGL)=34.864 | | E(DIHE)=10.542 E(IMPR)=14.266 E(VDW )=58.693 E(ELEC)=106.143 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=9.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.00538 0.00626 0.02643 ang. mom. [amu A/ps] :-424927.99163 240519.13855 164882.57979 kin. ener. [Kcal/mol] : 0.19741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-3165.987 E(kin)=5428.289 temperature=422.625 | | Etotal =-8594.276 grad(E)=32.205 E(BOND)=1794.087 E(ANGL)=1394.494 | | E(DIHE)=1494.427 E(IMPR)=283.701 E(VDW )=717.484 E(ELEC)=-14336.382 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=53.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3379.647 E(kin)=5462.763 temperature=425.309 | | Etotal =-8842.410 grad(E)=31.935 E(BOND)=1775.552 E(ANGL)=1300.352 | | E(DIHE)=1518.755 E(IMPR)=209.934 E(VDW )=629.604 E(ELEC)=-14323.297 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=44.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3275.114 E(kin)=5486.104 temperature=427.127 | | Etotal =-8761.218 grad(E)=31.811 E(BOND)=1779.177 E(ANGL)=1341.601 | | E(DIHE)=1501.728 E(IMPR)=225.559 E(VDW )=635.147 E(ELEC)=-14290.073 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=42.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.831 E(kin)=35.470 temperature=2.762 | | Etotal =61.637 grad(E)=0.260 E(BOND)=41.856 E(ANGL)=25.693 | | E(DIHE)=8.282 E(IMPR)=16.408 E(VDW )=39.996 E(ELEC)=65.186 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=4.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3537.644 E(kin)=5423.280 temperature=422.235 | | Etotal =-8960.924 grad(E)=31.736 E(BOND)=1802.867 E(ANGL)=1277.567 | | E(DIHE)=1515.331 E(IMPR)=207.975 E(VDW )=615.053 E(ELEC)=-14421.977 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=37.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3434.891 E(kin)=5476.807 temperature=426.403 | | Etotal =-8911.698 grad(E)=31.672 E(BOND)=1771.608 E(ANGL)=1312.253 | | E(DIHE)=1507.900 E(IMPR)=205.701 E(VDW )=616.027 E(ELEC)=-14370.900 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=40.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.465 E(kin)=30.764 temperature=2.395 | | Etotal =67.429 grad(E)=0.176 E(BOND)=41.709 E(ANGL)=26.668 | | E(DIHE)=6.952 E(IMPR)=6.012 E(VDW )=13.233 E(ELEC)=43.331 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=6.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3355.003 E(kin)=5481.456 temperature=426.765 | | Etotal =-8836.458 grad(E)=31.742 E(BOND)=1775.393 E(ANGL)=1326.927 | | E(DIHE)=1504.814 E(IMPR)=215.630 E(VDW )=625.587 E(ELEC)=-14330.487 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=41.858 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.511 E(kin)=33.525 temperature=2.610 | | Etotal =99.166 grad(E)=0.233 E(BOND)=41.954 E(ANGL)=30.016 | | E(DIHE)=8.245 E(IMPR)=15.852 E(VDW )=31.286 E(ELEC)=68.532 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=5.349 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3672.906 E(kin)=5529.924 temperature=430.538 | | Etotal =-9202.830 grad(E)=30.730 E(BOND)=1697.180 E(ANGL)=1286.311 | | E(DIHE)=1484.473 E(IMPR)=212.661 E(VDW )=655.168 E(ELEC)=-14575.685 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=33.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3561.099 E(kin)=5476.408 temperature=426.372 | | Etotal =-9037.507 grad(E)=31.495 E(BOND)=1760.248 E(ANGL)=1299.901 | | E(DIHE)=1507.306 E(IMPR)=208.244 E(VDW )=636.443 E(ELEC)=-14493.410 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=39.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.106 E(kin)=41.949 temperature=3.266 | | Etotal =78.462 grad(E)=0.280 E(BOND)=40.224 E(ANGL)=25.149 | | E(DIHE)=7.522 E(IMPR)=9.314 E(VDW )=34.814 E(ELEC)=37.630 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=8.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3423.701 E(kin)=5479.773 temperature=426.634 | | Etotal =-8903.475 grad(E)=31.660 E(BOND)=1770.344 E(ANGL)=1317.918 | | E(DIHE)=1505.645 E(IMPR)=213.168 E(VDW )=629.205 E(ELEC)=-14384.795 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=41.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.366 E(kin)=36.627 temperature=2.852 | | Etotal =132.629 grad(E)=0.275 E(BOND)=41.996 E(ANGL)=31.206 | | E(DIHE)=8.097 E(IMPR)=14.442 E(VDW )=32.905 E(ELEC)=97.477 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=6.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3604.899 E(kin)=5403.936 temperature=420.729 | | Etotal =-9008.836 grad(E)=31.766 E(BOND)=1842.569 E(ANGL)=1276.997 | | E(DIHE)=1508.007 E(IMPR)=212.922 E(VDW )=665.583 E(ELEC)=-14546.847 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=30.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3628.321 E(kin)=5448.959 temperature=424.235 | | Etotal =-9077.280 grad(E)=31.456 E(BOND)=1760.943 E(ANGL)=1287.750 | | E(DIHE)=1491.324 E(IMPR)=213.452 E(VDW )=722.381 E(ELEC)=-14592.436 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=35.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.428 E(kin)=43.962 temperature=3.423 | | Etotal =52.238 grad(E)=0.504 E(BOND)=41.463 E(ANGL)=34.266 | | E(DIHE)=7.456 E(IMPR)=6.307 E(VDW )=39.094 E(ELEC)=43.368 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=6.493 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3474.856 E(kin)=5472.070 temperature=426.034 | | Etotal =-8946.926 grad(E)=31.609 E(BOND)=1767.994 E(ANGL)=1310.376 | | E(DIHE)=1502.065 E(IMPR)=213.239 E(VDW )=652.499 E(ELEC)=-14436.705 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=39.699 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.542 E(kin)=40.833 temperature=3.179 | | Etotal =139.782 grad(E)=0.358 E(BOND)=42.061 E(ANGL)=34.562 | | E(DIHE)=10.076 E(IMPR)=12.899 E(VDW )=53.122 E(ELEC)=125.222 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=7.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.04234 0.06845 0.04022 ang. mom. [amu A/ps] : -43292.64587 102334.70996 102351.87272 kin. ener. [Kcal/mol] : 2.08428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-3743.113 E(kin)=5172.898 temperature=402.742 | | Etotal =-8916.011 grad(E)=31.578 E(BOND)=1817.974 E(ANGL)=1309.247 | | E(DIHE)=1508.007 E(IMPR)=298.090 E(VDW )=665.583 E(ELEC)=-14546.847 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=30.861 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4064.208 E(kin)=5173.870 temperature=402.817 | | Etotal =-9238.079 grad(E)=31.005 E(BOND)=1687.251 E(ANGL)=1273.585 | | E(DIHE)=1488.835 E(IMPR)=237.895 E(VDW )=685.672 E(ELEC)=-14656.566 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=43.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3959.657 E(kin)=5177.109 temperature=403.070 | | Etotal =-9136.766 grad(E)=31.031 E(BOND)=1714.761 E(ANGL)=1254.280 | | E(DIHE)=1497.472 E(IMPR)=237.638 E(VDW )=685.378 E(ELEC)=-14571.888 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=43.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.192 E(kin)=40.756 temperature=3.173 | | Etotal =77.058 grad(E)=0.299 E(BOND)=35.910 E(ANGL)=31.625 | | E(DIHE)=5.138 E(IMPR)=18.429 E(VDW )=18.394 E(ELEC)=46.514 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=7.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4240.883 E(kin)=5128.378 temperature=399.276 | | Etotal =-9369.261 grad(E)=31.295 E(BOND)=1724.107 E(ANGL)=1303.092 | | E(DIHE)=1514.986 E(IMPR)=222.738 E(VDW )=718.797 E(ELEC)=-14887.768 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=30.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4154.454 E(kin)=5160.204 temperature=401.753 | | Etotal =-9314.658 grad(E)=30.746 E(BOND)=1693.339 E(ANGL)=1250.882 | | E(DIHE)=1507.685 E(IMPR)=226.943 E(VDW )=721.930 E(ELEC)=-14756.061 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=36.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.550 E(kin)=41.917 temperature=3.263 | | Etotal =61.653 grad(E)=0.416 E(BOND)=31.559 E(ANGL)=24.459 | | E(DIHE)=12.012 E(IMPR)=6.673 E(VDW )=33.251 E(ELEC)=73.393 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4057.055 E(kin)=5168.657 temperature=402.411 | | Etotal =-9225.712 grad(E)=30.889 E(BOND)=1704.050 E(ANGL)=1252.581 | | E(DIHE)=1502.578 E(IMPR)=232.290 E(VDW )=703.654 E(ELEC)=-14663.974 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=39.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.384 E(kin)=42.196 temperature=3.285 | | Etotal =113.053 grad(E)=0.389 E(BOND)=35.461 E(ANGL)=28.321 | | E(DIHE)=10.555 E(IMPR)=14.855 E(VDW )=32.496 E(ELEC)=110.702 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4246.865 E(kin)=5121.608 temperature=398.748 | | Etotal =-9368.473 grad(E)=30.664 E(BOND)=1656.947 E(ANGL)=1225.228 | | E(DIHE)=1502.075 E(IMPR)=233.776 E(VDW )=746.413 E(ELEC)=-14777.853 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=38.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4303.537 E(kin)=5136.734 temperature=399.926 | | Etotal =-9440.271 grad(E)=30.487 E(BOND)=1681.145 E(ANGL)=1223.114 | | E(DIHE)=1512.437 E(IMPR)=221.819 E(VDW )=748.654 E(ELEC)=-14871.280 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=39.246 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.985 E(kin)=42.831 temperature=3.335 | | Etotal =48.168 grad(E)=0.320 E(BOND)=36.019 E(ANGL)=24.867 | | E(DIHE)=6.150 E(IMPR)=11.161 E(VDW )=32.516 E(ELEC)=60.190 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=5.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4139.216 E(kin)=5158.016 temperature=401.583 | | Etotal =-9297.232 grad(E)=30.755 E(BOND)=1696.415 E(ANGL)=1242.758 | | E(DIHE)=1505.865 E(IMPR)=228.800 E(VDW )=718.654 E(ELEC)=-14733.076 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=39.562 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.347 E(kin)=44.999 temperature=3.503 | | Etotal =139.729 grad(E)=0.413 E(BOND)=37.247 E(ANGL)=30.558 | | E(DIHE)=10.415 E(IMPR)=14.594 E(VDW )=38.813 E(ELEC)=137.578 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=6.369 | | 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 474981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4346.397 E(kin)=5154.089 temperature=401.277 | | Etotal =-9500.486 grad(E)=30.098 E(BOND)=1657.790 E(ANGL)=1208.170 | | E(DIHE)=1478.540 E(IMPR)=216.295 E(VDW )=739.672 E(ELEC)=-14853.053 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=50.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4273.833 E(kin)=5149.820 temperature=400.945 | | Etotal =-9423.653 grad(E)=30.557 E(BOND)=1680.742 E(ANGL)=1230.361 | | E(DIHE)=1497.342 E(IMPR)=212.663 E(VDW )=743.071 E(ELEC)=-14836.557 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=45.227 | | 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)=29.222 E(kin)=34.612 temperature=2.695 | | Etotal =50.292 grad(E)=0.369 E(BOND)=29.552 E(ANGL)=23.694 | | E(DIHE)=9.928 E(IMPR)=9.634 E(VDW )=24.411 E(ELEC)=19.374 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=7.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4172.870 E(kin)=5155.967 temperature=401.423 | | Etotal =-9328.837 grad(E)=30.705 E(BOND)=1692.497 E(ANGL)=1239.659 | | E(DIHE)=1503.734 E(IMPR)=224.766 E(VDW )=724.758 E(ELEC)=-14758.947 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=40.978 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.766 E(kin)=42.788 temperature=3.331 | | Etotal =135.174 grad(E)=0.412 E(BOND)=36.124 E(ANGL)=29.488 | | E(DIHE)=10.937 E(IMPR)=15.224 E(VDW )=37.291 E(ELEC)=127.662 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=7.065 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.05766 -0.04760 0.01926 ang. mom. [amu A/ps] :-109354.62958-267192.29884 228186.34563 kin. ener. [Kcal/mol] : 1.53494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-4501.550 E(kin)=4900.107 temperature=381.503 | | Etotal =-9401.658 grad(E)=30.018 E(BOND)=1637.425 E(ANGL)=1240.844 | | E(DIHE)=1478.540 E(IMPR)=302.813 E(VDW )=739.672 E(ELEC)=-14853.053 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=50.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4944.208 E(kin)=4804.615 temperature=374.069 | | Etotal =-9748.824 grad(E)=29.784 E(BOND)=1642.608 E(ANGL)=1127.516 | | E(DIHE)=1491.676 E(IMPR)=225.476 E(VDW )=771.365 E(ELEC)=-15057.992 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=48.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4783.480 E(kin)=4869.261 temperature=379.102 | | Etotal =-9652.741 grad(E)=29.680 E(BOND)=1616.279 E(ANGL)=1165.147 | | E(DIHE)=1499.591 E(IMPR)=237.864 E(VDW )=673.300 E(ELEC)=-14890.375 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=43.308 | | 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)=131.177 E(kin)=40.611 temperature=3.162 | | Etotal =109.638 grad(E)=0.383 E(BOND)=20.261 E(ANGL)=31.009 | | E(DIHE)=9.049 E(IMPR)=18.390 E(VDW )=39.714 E(ELEC)=82.933 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=4.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5035.304 E(kin)=4797.088 temperature=373.483 | | Etotal =-9832.391 grad(E)=29.580 E(BOND)=1594.450 E(ANGL)=1162.984 | | E(DIHE)=1504.030 E(IMPR)=217.507 E(VDW )=847.743 E(ELEC)=-15207.422 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=47.271 | | 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)=-4994.575 E(kin)=4827.690 temperature=375.865 | | Etotal =-9822.265 grad(E)=29.413 E(BOND)=1605.365 E(ANGL)=1144.581 | | E(DIHE)=1500.521 E(IMPR)=228.511 E(VDW )=794.360 E(ELEC)=-15140.988 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=42.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.141 E(kin)=27.145 temperature=2.113 | | Etotal =39.347 grad(E)=0.302 E(BOND)=20.816 E(ANGL)=29.918 | | E(DIHE)=4.864 E(IMPR)=6.166 E(VDW )=21.258 E(ELEC)=43.085 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=5.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4889.027 E(kin)=4848.476 temperature=377.483 | | Etotal =-9737.503 grad(E)=29.546 E(BOND)=1610.822 E(ANGL)=1154.864 | | E(DIHE)=1500.056 E(IMPR)=233.187 E(VDW )=733.830 E(ELEC)=-15015.682 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=43.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.228 E(kin)=40.312 temperature=3.139 | | Etotal =118.190 grad(E)=0.370 E(BOND)=21.253 E(ANGL)=32.157 | | E(DIHE)=7.279 E(IMPR)=14.490 E(VDW )=68.399 E(ELEC)=141.664 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=5.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5173.512 E(kin)=4790.038 temperature=372.934 | | Etotal =-9963.550 grad(E)=29.416 E(BOND)=1575.034 E(ANGL)=1171.115 | | E(DIHE)=1485.699 E(IMPR)=214.939 E(VDW )=809.493 E(ELEC)=-15260.997 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=38.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5088.525 E(kin)=4834.033 temperature=376.359 | | Etotal =-9922.558 grad(E)=29.287 E(BOND)=1598.414 E(ANGL)=1147.000 | | E(DIHE)=1499.628 E(IMPR)=222.824 E(VDW )=847.860 E(ELEC)=-15286.600 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=45.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.128 E(kin)=36.331 temperature=2.829 | | Etotal =68.299 grad(E)=0.354 E(BOND)=20.167 E(ANGL)=28.959 | | E(DIHE)=11.458 E(IMPR)=9.050 E(VDW )=20.081 E(ELEC)=32.120 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=6.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4955.527 E(kin)=4843.661 temperature=377.109 | | Etotal =-9799.188 grad(E)=29.460 E(BOND)=1606.686 E(ANGL)=1152.243 | | E(DIHE)=1499.913 E(IMPR)=229.733 E(VDW )=771.840 E(ELEC)=-15105.988 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=43.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.785 E(kin)=39.620 temperature=3.085 | | Etotal =135.932 grad(E)=0.385 E(BOND)=21.700 E(ANGL)=31.347 | | E(DIHE)=8.895 E(IMPR)=13.826 E(VDW )=78.377 E(ELEC)=173.302 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5074.905 E(kin)=4826.072 temperature=375.739 | | Etotal =-9900.977 grad(E)=29.165 E(BOND)=1565.922 E(ANGL)=1183.822 | | E(DIHE)=1497.906 E(IMPR)=213.739 E(VDW )=796.671 E(ELEC)=-15190.987 | | E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5132.442 E(kin)=4804.840 temperature=374.086 | | Etotal =-9937.282 grad(E)=29.164 E(BOND)=1589.719 E(ANGL)=1140.537 | | E(DIHE)=1493.714 E(IMPR)=222.639 E(VDW )=753.518 E(ELEC)=-15179.613 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=39.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.073 E(kin)=36.655 temperature=2.854 | | Etotal =44.827 grad(E)=0.471 E(BOND)=25.105 E(ANGL)=30.325 | | E(DIHE)=6.584 E(IMPR)=10.646 E(VDW )=23.278 E(ELEC)=24.041 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=5.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4999.756 E(kin)=4833.956 temperature=376.353 | | Etotal =-9833.712 grad(E)=29.386 E(BOND)=1602.444 E(ANGL)=1149.316 | | E(DIHE)=1498.364 E(IMPR)=227.959 E(VDW )=767.259 E(ELEC)=-15124.394 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=42.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.221 E(kin)=42.377 temperature=3.299 | | Etotal =133.926 grad(E)=0.428 E(BOND)=23.764 E(ANGL)=31.505 | | E(DIHE)=8.797 E(IMPR)=13.458 E(VDW )=69.322 E(ELEC)=153.903 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=5.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.01672 -0.02724 -0.01251 ang. mom. [amu A/ps] : -49712.27115 43786.68724 38089.38249 kin. ener. [Kcal/mol] : 0.30321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-5328.982 E(kin)=4476.770 temperature=348.544 | | Etotal =-9805.753 grad(E)=29.119 E(BOND)=1545.419 E(ANGL)=1214.054 | | E(DIHE)=1497.906 E(IMPR)=299.234 E(VDW )=796.671 E(ELEC)=-15190.987 | | E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=31.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5720.978 E(kin)=4466.192 temperature=347.720 | | Etotal =-10187.169 grad(E)=28.608 E(BOND)=1536.211 E(ANGL)=1130.448 | | E(DIHE)=1500.169 E(IMPR)=212.508 E(VDW )=685.801 E(ELEC)=-15294.765 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=37.442 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5537.356 E(kin)=4543.526 temperature=353.741 | | Etotal =-10080.882 grad(E)=28.559 E(BOND)=1519.910 E(ANGL)=1125.663 | | E(DIHE)=1503.744 E(IMPR)=235.076 E(VDW )=713.754 E(ELEC)=-15223.584 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=42.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.771 E(kin)=38.212 temperature=2.975 | | Etotal =116.395 grad(E)=0.295 E(BOND)=26.956 E(ANGL)=29.825 | | E(DIHE)=7.419 E(IMPR)=20.120 E(VDW )=36.720 E(ELEC)=42.561 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=6.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5804.177 E(kin)=4516.667 temperature=351.650 | | Etotal =-10320.844 grad(E)=28.364 E(BOND)=1521.826 E(ANGL)=1082.928 | | E(DIHE)=1492.293 E(IMPR)=216.231 E(VDW )=912.752 E(ELEC)=-15591.481 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=39.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5747.735 E(kin)=4506.677 temperature=350.872 | | Etotal =-10254.412 grad(E)=28.270 E(BOND)=1494.553 E(ANGL)=1106.911 | | E(DIHE)=1502.553 E(IMPR)=215.561 E(VDW )=833.838 E(ELEC)=-15450.658 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=40.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.536 E(kin)=28.976 temperature=2.256 | | Etotal =36.792 grad(E)=0.182 E(BOND)=25.048 E(ANGL)=22.825 | | E(DIHE)=5.156 E(IMPR)=14.068 E(VDW )=72.714 E(ELEC)=87.045 | | E(HARM)=0.000 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5642.545 E(kin)=4525.101 temperature=352.307 | | Etotal =-10167.647 grad(E)=28.414 E(BOND)=1507.231 E(ANGL)=1116.287 | | E(DIHE)=1503.148 E(IMPR)=225.319 E(VDW )=773.796 E(ELEC)=-15337.121 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=41.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.614 E(kin)=38.592 temperature=3.005 | | Etotal =122.388 grad(E)=0.284 E(BOND)=28.944 E(ANGL)=28.163 | | E(DIHE)=6.416 E(IMPR)=19.914 E(VDW )=83.204 E(ELEC)=132.608 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=6.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5959.740 E(kin)=4508.590 temperature=351.021 | | Etotal =-10468.330 grad(E)=27.954 E(BOND)=1481.766 E(ANGL)=1054.982 | | E(DIHE)=1497.741 E(IMPR)=198.514 E(VDW )=922.110 E(ELEC)=-15670.976 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=45.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5893.118 E(kin)=4514.263 temperature=351.463 | | Etotal =-10407.381 grad(E)=28.118 E(BOND)=1493.467 E(ANGL)=1075.435 | | E(DIHE)=1497.485 E(IMPR)=205.654 E(VDW )=898.493 E(ELEC)=-15620.546 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=38.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.774 E(kin)=25.276 temperature=1.968 | | Etotal =43.767 grad(E)=0.205 E(BOND)=21.144 E(ANGL)=18.224 | | E(DIHE)=6.496 E(IMPR)=8.593 E(VDW )=9.970 E(ELEC)=28.870 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=4.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5726.070 E(kin)=4521.489 temperature=352.025 | | Etotal =-10247.558 grad(E)=28.315 E(BOND)=1502.643 E(ANGL)=1102.670 | | E(DIHE)=1501.260 E(IMPR)=218.764 E(VDW )=815.362 E(ELEC)=-15431.596 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=40.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.608 E(kin)=35.099 temperature=2.733 | | Etotal =152.958 grad(E)=0.296 E(BOND)=27.380 E(ANGL)=31.786 | | E(DIHE)=6.974 E(IMPR)=19.363 E(VDW )=90.021 E(ELEC)=172.777 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5869.474 E(kin)=4511.631 temperature=351.258 | | Etotal =-10381.105 grad(E)=28.122 E(BOND)=1475.834 E(ANGL)=1090.000 | | E(DIHE)=1502.969 E(IMPR)=215.674 E(VDW )=841.869 E(ELEC)=-15557.041 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=45.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5913.027 E(kin)=4484.293 temperature=349.130 | | Etotal =-10397.320 grad(E)=28.083 E(BOND)=1493.569 E(ANGL)=1087.010 | | E(DIHE)=1501.048 E(IMPR)=210.547 E(VDW )=888.966 E(ELEC)=-15622.304 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=40.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.021 E(kin)=23.631 temperature=1.840 | | Etotal =31.572 grad(E)=0.171 E(BOND)=22.529 E(ANGL)=25.439 | | E(DIHE)=3.976 E(IMPR)=8.912 E(VDW )=30.429 E(ELEC)=40.105 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=3.831 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5772.809 E(kin)=4512.190 temperature=351.301 | | Etotal =-10284.999 grad(E)=28.257 E(BOND)=1500.374 E(ANGL)=1098.755 | | E(DIHE)=1501.207 E(IMPR)=216.710 E(VDW )=833.763 E(ELEC)=-15479.273 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=40.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.703 E(kin)=36.373 temperature=2.832 | | Etotal =148.329 grad(E)=0.288 E(BOND)=26.544 E(ANGL)=31.073 | | E(DIHE)=6.359 E(IMPR)=17.712 E(VDW )=85.587 E(ELEC)=172.077 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=5.389 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.05166 0.07160 -0.00798 ang. mom. [amu A/ps] :-273846.53341 152462.80654 210281.86180 kin. ener. [Kcal/mol] : 2.02353 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-6099.878 E(kin)=4183.906 temperature=325.743 | | Etotal =-10283.784 grad(E)=28.145 E(BOND)=1457.704 E(ANGL)=1119.182 | | E(DIHE)=1502.969 E(IMPR)=301.944 E(VDW )=841.869 E(ELEC)=-15557.041 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=45.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6471.504 E(kin)=4183.242 temperature=325.691 | | Etotal =-10654.746 grad(E)=27.729 E(BOND)=1466.494 E(ANGL)=1043.108 | | E(DIHE)=1520.712 E(IMPR)=194.200 E(VDW )=980.880 E(ELEC)=-15905.784 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=43.117 | | 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)=-6307.685 E(kin)=4220.341 temperature=328.579 | | Etotal =-10528.026 grad(E)=27.828 E(BOND)=1464.827 E(ANGL)=1067.911 | | E(DIHE)=1508.564 E(IMPR)=212.281 E(VDW )=907.130 E(ELEC)=-15738.120 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=47.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.119 E(kin)=22.022 temperature=1.715 | | Etotal =102.994 grad(E)=0.256 E(BOND)=29.431 E(ANGL)=29.436 | | E(DIHE)=6.671 E(IMPR)=23.475 E(VDW )=52.223 E(ELEC)=110.522 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=5.293 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6650.270 E(kin)=4172.340 temperature=324.842 | | Etotal =-10822.611 grad(E)=27.331 E(BOND)=1392.947 E(ANGL)=1054.577 | | E(DIHE)=1500.630 E(IMPR)=192.249 E(VDW )=917.040 E(ELEC)=-15930.837 | | E(HARM)=0.000 E(CDIH)=5.461 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6593.150 E(kin)=4195.598 temperature=326.653 | | Etotal =-10788.747 grad(E)=27.396 E(BOND)=1436.723 E(ANGL)=1036.609 | | E(DIHE)=1512.106 E(IMPR)=205.532 E(VDW )=946.208 E(ELEC)=-15971.035 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=42.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.834 E(kin)=34.137 temperature=2.658 | | Etotal =70.335 grad(E)=0.236 E(BOND)=22.025 E(ANGL)=22.275 | | E(DIHE)=6.961 E(IMPR)=7.866 E(VDW )=44.933 E(ELEC)=28.348 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=3.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6450.417 E(kin)=4207.970 temperature=327.616 | | Etotal =-10658.387 grad(E)=27.612 E(BOND)=1450.775 E(ANGL)=1052.260 | | E(DIHE)=1510.335 E(IMPR)=208.907 E(VDW )=926.669 E(ELEC)=-15854.577 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=44.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.417 E(kin)=31.276 temperature=2.435 | | Etotal =157.389 grad(E)=0.328 E(BOND)=29.548 E(ANGL)=30.435 | | E(DIHE)=7.044 E(IMPR)=17.828 E(VDW )=52.487 E(ELEC)=141.674 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=5.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6668.929 E(kin)=4202.341 temperature=327.178 | | Etotal =-10871.271 grad(E)=27.188 E(BOND)=1409.870 E(ANGL)=1010.475 | | E(DIHE)=1495.709 E(IMPR)=222.230 E(VDW )=950.809 E(ELEC)=-16004.050 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=40.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6632.756 E(kin)=4177.753 temperature=325.264 | | Etotal =-10810.509 grad(E)=27.354 E(BOND)=1430.276 E(ANGL)=1037.999 | | E(DIHE)=1498.475 E(IMPR)=198.973 E(VDW )=954.746 E(ELEC)=-15977.591 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=44.308 | | 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)=12.057 E(kin)=21.348 temperature=1.662 | | Etotal =26.752 grad(E)=0.127 E(BOND)=24.506 E(ANGL)=19.906 | | E(DIHE)=6.037 E(IMPR)=11.219 E(VDW )=22.119 E(ELEC)=39.128 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=4.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6511.197 E(kin)=4197.897 temperature=326.832 | | Etotal =-10709.094 grad(E)=27.526 E(BOND)=1443.942 E(ANGL)=1047.506 | | E(DIHE)=1506.382 E(IMPR)=205.596 E(VDW )=936.028 E(ELEC)=-15895.582 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=44.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.396 E(kin)=31.733 temperature=2.471 | | Etotal =147.970 grad(E)=0.303 E(BOND)=29.591 E(ANGL)=28.192 | | E(DIHE)=8.746 E(IMPR)=16.607 E(VDW )=46.635 E(ELEC)=131.355 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6773.337 E(kin)=4215.123 temperature=328.173 | | Etotal =-10988.461 grad(E)=26.855 E(BOND)=1402.911 E(ANGL)=1010.571 | | E(DIHE)=1493.734 E(IMPR)=185.641 E(VDW )=969.420 E(ELEC)=-16098.902 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=46.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6703.674 E(kin)=4186.997 temperature=325.983 | | Etotal =-10890.671 grad(E)=27.238 E(BOND)=1430.420 E(ANGL)=1012.758 | | E(DIHE)=1502.130 E(IMPR)=218.351 E(VDW )=957.187 E(ELEC)=-16056.502 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=42.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.782 E(kin)=22.984 temperature=1.789 | | Etotal =51.543 grad(E)=0.164 E(BOND)=24.348 E(ANGL)=19.175 | | E(DIHE)=8.507 E(IMPR)=11.148 E(VDW )=18.116 E(ELEC)=41.561 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6559.316 E(kin)=4195.172 temperature=326.620 | | Etotal =-10754.488 grad(E)=27.454 E(BOND)=1440.562 E(ANGL)=1038.819 | | E(DIHE)=1505.319 E(IMPR)=208.785 E(VDW )=941.318 E(ELEC)=-15935.812 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=44.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.228 E(kin)=30.159 temperature=2.348 | | Etotal =152.537 grad(E)=0.302 E(BOND)=28.969 E(ANGL)=30.239 | | E(DIHE)=8.879 E(IMPR)=16.383 E(VDW )=42.393 E(ELEC)=135.010 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=4.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.02532 -0.06862 0.02696 ang. mom. [amu A/ps] : -57106.08266-116909.27054 101253.40434 kin. ener. [Kcal/mol] : 1.56465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-7101.971 E(kin)=3802.718 temperature=296.065 | | Etotal =-10904.690 grad(E)=26.936 E(BOND)=1387.491 E(ANGL)=1037.150 | | E(DIHE)=1493.734 E(IMPR)=258.253 E(VDW )=969.420 E(ELEC)=-16098.902 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=46.064 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7347.888 E(kin)=3891.026 temperature=302.940 | | Etotal =-11238.914 grad(E)=26.680 E(BOND)=1414.780 E(ANGL)=979.566 | | E(DIHE)=1488.649 E(IMPR)=193.595 E(VDW )=1016.704 E(ELEC)=-16380.176 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=45.803 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7222.840 E(kin)=3885.621 temperature=302.519 | | Etotal =-11108.461 grad(E)=26.672 E(BOND)=1390.012 E(ANGL)=984.101 | | E(DIHE)=1497.368 E(IMPR)=209.642 E(VDW )=977.850 E(ELEC)=-16217.801 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=48.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.432 E(kin)=26.391 temperature=2.055 | | Etotal =88.114 grad(E)=0.205 E(BOND)=23.923 E(ANGL)=15.713 | | E(DIHE)=4.930 E(IMPR)=13.535 E(VDW )=32.752 E(ELEC)=99.149 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=3.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7370.826 E(kin)=3828.880 temperature=298.102 | | Etotal =-11199.706 grad(E)=26.734 E(BOND)=1381.518 E(ANGL)=1001.188 | | E(DIHE)=1510.447 E(IMPR)=179.878 E(VDW )=945.678 E(ELEC)=-16270.247 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=50.284 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7344.296 E(kin)=3855.124 temperature=300.145 | | Etotal =-11199.420 grad(E)=26.462 E(BOND)=1376.401 E(ANGL)=969.740 | | E(DIHE)=1499.542 E(IMPR)=195.393 E(VDW )=1009.139 E(ELEC)=-16296.308 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=44.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.866 E(kin)=30.651 temperature=2.386 | | Etotal =37.673 grad(E)=0.206 E(BOND)=23.367 E(ANGL)=15.794 | | E(DIHE)=9.236 E(IMPR)=7.974 E(VDW )=27.414 E(ELEC)=28.307 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7283.568 E(kin)=3870.373 temperature=301.332 | | Etotal =-11153.941 grad(E)=26.567 E(BOND)=1383.207 E(ANGL)=976.921 | | E(DIHE)=1498.455 E(IMPR)=202.518 E(VDW )=993.494 E(ELEC)=-16257.055 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=46.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.304 E(kin)=32.412 temperature=2.523 | | Etotal =81.609 grad(E)=0.231 E(BOND)=24.606 E(ANGL)=17.313 | | E(DIHE)=7.482 E(IMPR)=13.197 E(VDW )=34.013 E(ELEC)=82.805 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=4.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7471.567 E(kin)=3855.877 temperature=300.204 | | Etotal =-11327.444 grad(E)=26.520 E(BOND)=1340.423 E(ANGL)=984.721 | | E(DIHE)=1505.705 E(IMPR)=174.391 E(VDW )=938.973 E(ELEC)=-16314.813 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=42.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7422.685 E(kin)=3866.146 temperature=301.003 | | Etotal =-11288.830 grad(E)=26.306 E(BOND)=1367.103 E(ANGL)=959.183 | | E(DIHE)=1509.031 E(IMPR)=185.228 E(VDW )=950.304 E(ELEC)=-16303.721 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=41.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.271 E(kin)=29.004 temperature=2.258 | | Etotal =50.386 grad(E)=0.265 E(BOND)=24.830 E(ANGL)=18.266 | | E(DIHE)=6.158 E(IMPR)=8.552 E(VDW )=8.396 E(ELEC)=41.939 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=3.601 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7329.940 E(kin)=3868.964 temperature=301.222 | | Etotal =-11198.904 grad(E)=26.480 E(BOND)=1377.839 E(ANGL)=971.008 | | E(DIHE)=1501.980 E(IMPR)=196.755 E(VDW )=979.097 E(ELEC)=-16272.610 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=44.814 | | 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)=99.889 E(kin)=31.380 temperature=2.443 | | Etotal =96.590 grad(E)=0.272 E(BOND)=25.822 E(ANGL)=19.518 | | E(DIHE)=8.650 E(IMPR)=14.384 E(VDW )=34.775 E(ELEC)=75.109 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=4.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7501.678 E(kin)=3882.170 temperature=302.251 | | Etotal =-11383.848 grad(E)=26.124 E(BOND)=1317.626 E(ANGL)=917.933 | | E(DIHE)=1506.557 E(IMPR)=205.663 E(VDW )=1008.852 E(ELEC)=-16389.868 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=44.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7489.721 E(kin)=3857.330 temperature=300.317 | | Etotal =-11347.051 grad(E)=26.174 E(BOND)=1357.856 E(ANGL)=957.269 | | E(DIHE)=1511.675 E(IMPR)=197.468 E(VDW )=984.013 E(ELEC)=-16404.381 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=47.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.859 E(kin)=31.597 temperature=2.460 | | Etotal =35.196 grad(E)=0.342 E(BOND)=26.787 E(ANGL)=22.202 | | E(DIHE)=3.731 E(IMPR)=11.820 E(VDW )=22.438 E(ELEC)=35.587 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=4.973 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7369.885 E(kin)=3866.055 temperature=300.996 | | Etotal =-11235.941 grad(E)=26.404 E(BOND)=1372.843 E(ANGL)=967.573 | | E(DIHE)=1504.404 E(IMPR)=196.933 E(VDW )=980.326 E(ELEC)=-16305.553 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=45.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.091 E(kin)=31.836 temperature=2.479 | | Etotal =106.874 grad(E)=0.320 E(BOND)=27.465 E(ANGL)=21.079 | | E(DIHE)=8.787 E(IMPR)=13.791 E(VDW )=32.208 E(ELEC)=88.336 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=4.794 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.03912 -0.00129 -0.03064 ang. mom. [amu A/ps] :-218903.99120 163604.14110 2301.86214 kin. ener. [Kcal/mol] : 0.63621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-7734.793 E(kin)=3566.791 temperature=277.696 | | Etotal =-11301.584 grad(E)=26.403 E(BOND)=1302.717 E(ANGL)=944.481 | | E(DIHE)=1506.557 E(IMPR)=276.288 E(VDW )=1008.852 E(ELEC)=-16389.868 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=44.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8125.921 E(kin)=3544.343 temperature=275.949 | | Etotal =-11670.264 grad(E)=25.566 E(BOND)=1293.141 E(ANGL)=906.730 | | E(DIHE)=1511.296 E(IMPR)=184.496 E(VDW )=1021.091 E(ELEC)=-16621.828 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=33.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7981.329 E(kin)=3579.847 temperature=278.713 | | Etotal =-11561.177 grad(E)=25.768 E(BOND)=1321.763 E(ANGL)=929.043 | | E(DIHE)=1508.051 E(IMPR)=195.916 E(VDW )=990.328 E(ELEC)=-16552.600 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=44.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.795 E(kin)=34.797 temperature=2.709 | | Etotal =100.490 grad(E)=0.247 E(BOND)=27.791 E(ANGL)=18.515 | | E(DIHE)=5.407 E(IMPR)=20.525 E(VDW )=15.410 E(ELEC)=68.400 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8249.033 E(kin)=3560.170 temperature=277.181 | | Etotal =-11809.203 grad(E)=25.287 E(BOND)=1290.218 E(ANGL)=897.085 | | E(DIHE)=1510.264 E(IMPR)=175.071 E(VDW )=1034.017 E(ELEC)=-16759.962 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=42.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8179.092 E(kin)=3547.456 temperature=276.191 | | Etotal =-11726.548 grad(E)=25.437 E(BOND)=1301.932 E(ANGL)=901.040 | | E(DIHE)=1515.750 E(IMPR)=183.456 E(VDW )=1016.040 E(ELEC)=-16689.863 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=43.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.394 E(kin)=25.719 temperature=2.002 | | Etotal =43.354 grad(E)=0.147 E(BOND)=26.673 E(ANGL)=15.358 | | E(DIHE)=8.520 E(IMPR)=5.878 E(VDW )=10.002 E(ELEC)=40.101 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8080.211 E(kin)=3563.651 temperature=277.452 | | Etotal =-11643.862 grad(E)=25.603 E(BOND)=1311.847 E(ANGL)=915.042 | | E(DIHE)=1511.900 E(IMPR)=189.686 E(VDW )=1003.184 E(ELEC)=-16621.231 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=43.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.630 E(kin)=34.619 temperature=2.695 | | Etotal =113.251 grad(E)=0.262 E(BOND)=28.986 E(ANGL)=22.032 | | E(DIHE)=8.108 E(IMPR)=16.332 E(VDW )=18.276 E(ELEC)=88.621 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8322.255 E(kin)=3552.775 temperature=276.605 | | Etotal =-11875.030 grad(E)=25.056 E(BOND)=1259.391 E(ANGL)=892.283 | | E(DIHE)=1505.852 E(IMPR)=190.893 E(VDW )=1154.983 E(ELEC)=-16926.075 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=45.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8292.339 E(kin)=3541.073 temperature=275.694 | | Etotal =-11833.412 grad(E)=25.237 E(BOND)=1290.589 E(ANGL)=888.232 | | E(DIHE)=1509.942 E(IMPR)=189.640 E(VDW )=1076.126 E(ELEC)=-16832.347 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=42.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.940 E(kin)=24.745 temperature=1.927 | | Etotal =34.848 grad(E)=0.183 E(BOND)=31.794 E(ANGL)=14.040 | | E(DIHE)=2.622 E(IMPR)=5.749 E(VDW )=39.587 E(ELEC)=63.498 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.852 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8150.920 E(kin)=3556.125 temperature=276.866 | | Etotal =-11707.045 grad(E)=25.481 E(BOND)=1304.761 E(ANGL)=906.105 | | E(DIHE)=1511.247 E(IMPR)=189.671 E(VDW )=1027.498 E(ELEC)=-16691.603 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=43.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.623 E(kin)=33.412 temperature=2.601 | | Etotal =130.152 grad(E)=0.294 E(BOND)=31.583 E(ANGL)=23.431 | | E(DIHE)=6.853 E(IMPR)=13.742 E(VDW )=43.902 E(ELEC)=128.391 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=6.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8310.365 E(kin)=3524.773 temperature=274.425 | | Etotal =-11835.139 grad(E)=25.349 E(BOND)=1287.984 E(ANGL)=901.634 | | E(DIHE)=1512.458 E(IMPR)=197.876 E(VDW )=1251.591 E(ELEC)=-17028.879 | | E(HARM)=0.000 E(CDIH)=0.102 E(NCS )=0.000 E(NOE )=42.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8339.931 E(kin)=3529.794 temperature=274.816 | | Etotal =-11869.726 grad(E)=25.168 E(BOND)=1292.273 E(ANGL)=889.602 | | E(DIHE)=1513.749 E(IMPR)=190.653 E(VDW )=1180.042 E(ELEC)=-16981.564 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=43.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.187 E(kin)=26.119 temperature=2.034 | | Etotal =30.767 grad(E)=0.193 E(BOND)=30.649 E(ANGL)=23.103 | | E(DIHE)=5.230 E(IMPR)=8.043 E(VDW )=47.110 E(ELEC)=49.599 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=3.416 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8198.173 E(kin)=3549.543 temperature=276.354 | | Etotal =-11747.716 grad(E)=25.403 E(BOND)=1301.639 E(ANGL)=901.979 | | E(DIHE)=1511.873 E(IMPR)=189.916 E(VDW )=1065.634 E(ELEC)=-16764.093 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=43.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.014 E(kin)=33.732 temperature=2.626 | | Etotal =133.804 grad(E)=0.304 E(BOND)=31.816 E(ANGL)=24.419 | | E(DIHE)=6.575 E(IMPR)=12.569 E(VDW )=79.771 E(ELEC)=169.537 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=5.576 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.01275 0.00827 -0.03987 ang. mom. [amu A/ps] : 63837.51301 186428.82153 35895.93159 kin. ener. [Kcal/mol] : 0.46878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-8570.644 E(kin)=3188.670 temperature=248.257 | | Etotal =-11759.314 grad(E)=25.698 E(BOND)=1274.052 E(ANGL)=927.415 | | E(DIHE)=1512.458 E(IMPR)=261.851 E(VDW )=1251.591 E(ELEC)=-17028.879 | | E(HARM)=0.000 E(CDIH)=0.102 E(NCS )=0.000 E(NOE )=42.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9002.440 E(kin)=3194.635 temperature=248.722 | | Etotal =-12197.075 grad(E)=24.236 E(BOND)=1221.979 E(ANGL)=838.078 | | E(DIHE)=1506.551 E(IMPR)=193.062 E(VDW )=1149.939 E(ELEC)=-17159.796 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=49.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8829.038 E(kin)=3263.489 temperature=254.083 | | Etotal =-12092.527 grad(E)=24.501 E(BOND)=1248.906 E(ANGL)=856.283 | | E(DIHE)=1512.497 E(IMPR)=191.154 E(VDW )=1139.794 E(ELEC)=-17090.039 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=46.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.365 E(kin)=34.593 temperature=2.693 | | Etotal =123.657 grad(E)=0.393 E(BOND)=31.451 E(ANGL)=27.867 | | E(DIHE)=3.689 E(IMPR)=17.328 E(VDW )=48.143 E(ELEC)=38.237 | | E(HARM)=0.000 E(CDIH)=1.258 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 | ------------------------------------------------------------------------------- NBONDS: found 496750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9129.749 E(kin)=3227.199 temperature=251.257 | | Etotal =-12356.948 grad(E)=23.620 E(BOND)=1223.358 E(ANGL)=804.313 | | E(DIHE)=1499.195 E(IMPR)=183.234 E(VDW )=1211.931 E(ELEC)=-17326.291 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=42.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9055.006 E(kin)=3226.853 temperature=251.230 | | Etotal =-12281.859 grad(E)=24.091 E(BOND)=1233.862 E(ANGL)=823.851 | | E(DIHE)=1508.472 E(IMPR)=186.330 E(VDW )=1142.341 E(ELEC)=-17225.418 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=46.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.575 E(kin)=26.389 temperature=2.055 | | Etotal =57.741 grad(E)=0.265 E(BOND)=24.480 E(ANGL)=23.597 | | E(DIHE)=3.814 E(IMPR)=7.878 E(VDW )=32.598 E(ELEC)=58.222 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=4.957 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8942.022 E(kin)=3245.171 temperature=252.656 | | Etotal =-12187.193 grad(E)=24.296 E(BOND)=1241.384 E(ANGL)=840.067 | | E(DIHE)=1510.484 E(IMPR)=188.742 E(VDW )=1141.068 E(ELEC)=-17157.729 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=46.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.966 E(kin)=35.806 temperature=2.788 | | Etotal =135.182 grad(E)=0.393 E(BOND)=29.169 E(ANGL)=30.490 | | E(DIHE)=4.257 E(IMPR)=13.674 E(VDW )=41.131 E(ELEC)=83.712 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=5.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9114.603 E(kin)=3223.990 temperature=251.007 | | Etotal =-12338.593 grad(E)=23.931 E(BOND)=1198.366 E(ANGL)=805.126 | | E(DIHE)=1517.718 E(IMPR)=194.152 E(VDW )=1164.364 E(ELEC)=-17260.907 | | E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=42.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9115.958 E(kin)=3209.542 temperature=249.882 | | Etotal =-12325.500 grad(E)=24.023 E(BOND)=1226.488 E(ANGL)=809.513 | | E(DIHE)=1512.177 E(IMPR)=177.200 E(VDW )=1188.888 E(ELEC)=-17286.622 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=44.514 | | 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)=17.519 E(kin)=25.274 temperature=1.968 | | Etotal =29.116 grad(E)=0.245 E(BOND)=23.013 E(ANGL)=19.610 | | E(DIHE)=7.101 E(IMPR)=10.286 E(VDW )=12.298 E(ELEC)=36.088 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=5.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9000.001 E(kin)=3233.295 temperature=251.732 | | Etotal =-12233.295 grad(E)=24.205 E(BOND)=1236.418 E(ANGL)=829.883 | | E(DIHE)=1511.049 E(IMPR)=184.895 E(VDW )=1157.008 E(ELEC)=-17200.693 | | E(HARM)=0.000 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=45.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.430 E(kin)=36.739 temperature=2.860 | | Etotal =129.291 grad(E)=0.374 E(BOND)=28.161 E(ANGL)=30.909 | | E(DIHE)=5.434 E(IMPR)=13.767 E(VDW )=41.066 E(ELEC)=93.797 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=5.699 | | 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 500101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9148.121 E(kin)=3232.486 temperature=251.669 | | Etotal =-12380.608 grad(E)=24.034 E(BOND)=1200.307 E(ANGL)=794.626 | | E(DIHE)=1512.670 E(IMPR)=172.199 E(VDW )=1243.490 E(ELEC)=-17361.667 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=56.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9143.113 E(kin)=3215.795 temperature=250.369 | | Etotal =-12358.908 grad(E)=23.923 E(BOND)=1220.022 E(ANGL)=805.937 | | E(DIHE)=1512.763 E(IMPR)=184.287 E(VDW )=1217.928 E(ELEC)=-17347.662 | | E(HARM)=0.000 E(CDIH)=2.003 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 50 steps ----------------------- | E(kin)+E(total)=9.915 E(kin)=20.827 temperature=1.622 | | Etotal =20.033 grad(E)=0.195 E(BOND)=26.526 E(ANGL)=15.362 | | E(DIHE)=3.343 E(IMPR)=7.528 E(VDW )=17.780 E(ELEC)=21.813 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=5.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9035.779 E(kin)=3228.920 temperature=251.391 | | Etotal =-12264.698 grad(E)=24.134 E(BOND)=1232.319 E(ANGL)=823.896 | | E(DIHE)=1511.477 E(IMPR)=184.743 E(VDW )=1172.238 E(ELEC)=-17237.435 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=45.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.349 E(kin)=34.324 temperature=2.672 | | Etotal =124.884 grad(E)=0.359 E(BOND)=28.655 E(ANGL)=29.716 | | E(DIHE)=5.049 E(IMPR)=12.505 E(VDW )=45.163 E(ELEC)=103.766 | | E(HARM)=0.000 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.00175 0.06236 0.05357 ang. mom. [amu A/ps] : 54279.89641 -90572.63573 94942.60976 kin. ener. [Kcal/mol] : 1.74076 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-9474.412 E(kin)=2839.364 temperature=221.062 | | Etotal =-12313.776 grad(E)=24.496 E(BOND)=1186.208 E(ANGL)=818.658 | | E(DIHE)=1512.670 E(IMPR)=229.096 E(VDW )=1243.490 E(ELEC)=-17361.667 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=56.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9768.523 E(kin)=2862.211 temperature=222.841 | | Etotal =-12630.734 grad(E)=23.575 E(BOND)=1194.034 E(ANGL)=758.636 | | E(DIHE)=1521.848 E(IMPR)=161.500 E(VDW )=1185.031 E(ELEC)=-17499.502 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=45.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9633.528 E(kin)=2925.923 temperature=227.801 | | Etotal =-12559.451 grad(E)=23.812 E(BOND)=1196.854 E(ANGL)=779.572 | | E(DIHE)=1513.962 E(IMPR)=181.341 E(VDW )=1207.861 E(ELEC)=-17490.359 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=49.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.895 E(kin)=25.032 temperature=1.949 | | Etotal =94.036 grad(E)=0.229 E(BOND)=19.611 E(ANGL)=21.675 | | E(DIHE)=4.298 E(IMPR)=11.988 E(VDW )=18.845 E(ELEC)=60.734 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9833.271 E(kin)=2933.196 temperature=228.367 | | Etotal =-12766.467 grad(E)=23.298 E(BOND)=1159.926 E(ANGL)=764.777 | | E(DIHE)=1516.304 E(IMPR)=189.130 E(VDW )=1214.459 E(ELEC)=-17659.647 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=46.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9779.982 E(kin)=2899.406 temperature=225.736 | | Etotal =-12679.388 grad(E)=23.550 E(BOND)=1180.363 E(ANGL)=767.268 | | E(DIHE)=1521.803 E(IMPR)=175.262 E(VDW )=1197.123 E(ELEC)=-17569.271 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=46.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.529 E(kin)=21.661 temperature=1.686 | | Etotal =41.854 grad(E)=0.156 E(BOND)=18.224 E(ANGL)=15.871 | | E(DIHE)=4.232 E(IMPR)=10.686 E(VDW )=7.929 E(ELEC)=48.665 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9706.755 E(kin)=2912.665 temperature=226.769 | | Etotal =-12619.420 grad(E)=23.681 E(BOND)=1188.609 E(ANGL)=773.420 | | E(DIHE)=1517.883 E(IMPR)=178.301 E(VDW )=1202.492 E(ELEC)=-17529.815 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=47.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.157 E(kin)=26.902 temperature=2.094 | | Etotal =94.305 grad(E)=0.236 E(BOND)=20.648 E(ANGL)=19.967 | | E(DIHE)=5.793 E(IMPR)=11.755 E(VDW )=15.422 E(ELEC)=67.714 | | E(HARM)=0.000 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=4.707 | | 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 504211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9932.447 E(kin)=2899.240 temperature=225.724 | | Etotal =-12831.687 grad(E)=23.099 E(BOND)=1156.982 E(ANGL)=774.196 | | E(DIHE)=1498.562 E(IMPR)=169.284 E(VDW )=1282.543 E(ELEC)=-17766.939 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=51.624 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9895.955 E(kin)=2901.212 temperature=225.877 | | Etotal =-12797.167 grad(E)=23.311 E(BOND)=1172.838 E(ANGL)=770.633 | | E(DIHE)=1505.999 E(IMPR)=181.059 E(VDW )=1256.886 E(ELEC)=-17733.102 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=46.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.867 E(kin)=17.520 temperature=1.364 | | Etotal =26.301 grad(E)=0.192 E(BOND)=15.197 E(ANGL)=13.283 | | E(DIHE)=9.734 E(IMPR)=8.609 E(VDW )=18.679 E(ELEC)=36.467 | | E(HARM)=0.000 E(CDIH)=0.485 E(NCS )=0.000 E(NOE )=4.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9769.821 E(kin)=2908.847 temperature=226.471 | | Etotal =-12678.669 grad(E)=23.558 E(BOND)=1183.352 E(ANGL)=772.491 | | E(DIHE)=1513.922 E(IMPR)=179.221 E(VDW )=1220.624 E(ELEC)=-17597.577 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=47.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.138 E(kin)=24.777 temperature=1.929 | | Etotal =114.806 grad(E)=0.283 E(BOND)=20.408 E(ANGL)=18.065 | | E(DIHE)=9.238 E(IMPR)=10.887 E(VDW )=30.534 E(ELEC)=112.621 | | E(HARM)=0.000 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9978.578 E(kin)=2909.592 temperature=226.529 | | Etotal =-12888.170 grad(E)=22.998 E(BOND)=1160.462 E(ANGL)=768.802 | | E(DIHE)=1505.581 E(IMPR)=179.740 E(VDW )=1385.974 E(ELEC)=-17943.621 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=53.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9958.645 E(kin)=2895.837 temperature=225.459 | | Etotal =-12854.482 grad(E)=23.199 E(BOND)=1173.947 E(ANGL)=767.966 | | E(DIHE)=1502.508 E(IMPR)=177.455 E(VDW )=1322.055 E(ELEC)=-17849.196 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=49.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.512 E(kin)=15.743 temperature=1.226 | | Etotal =21.804 grad(E)=0.234 E(BOND)=14.873 E(ANGL)=14.521 | | E(DIHE)=3.724 E(IMPR)=12.009 E(VDW )=39.231 E(ELEC)=63.728 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=3.187 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9817.027 E(kin)=2905.595 temperature=226.218 | | Etotal =-12722.622 grad(E)=23.468 E(BOND)=1181.001 E(ANGL)=771.360 | | E(DIHE)=1511.068 E(IMPR)=178.779 E(VDW )=1245.981 E(ELEC)=-17660.482 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=48.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.318 E(kin)=23.540 temperature=1.833 | | Etotal =125.698 grad(E)=0.313 E(BOND)=19.602 E(ANGL)=17.358 | | E(DIHE)=9.586 E(IMPR)=11.204 E(VDW )=54.892 E(ELEC)=149.663 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=4.526 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.01747 0.00137 -0.04775 ang. mom. [amu A/ps] :-148522.97581 46126.75944 10625.02102 kin. ener. [Kcal/mol] : 0.66625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-10289.291 E(kin)=2574.839 temperature=200.467 | | Etotal =-12864.130 grad(E)=23.099 E(BOND)=1147.859 E(ANGL)=792.353 | | E(DIHE)=1505.581 E(IMPR)=192.832 E(VDW )=1385.974 E(ELEC)=-17943.621 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=53.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10621.662 E(kin)=2567.033 temperature=199.859 | | Etotal =-13188.695 grad(E)=22.028 E(BOND)=1089.966 E(ANGL)=730.335 | | E(DIHE)=1498.043 E(IMPR)=162.938 E(VDW )=1334.930 E(ELEC)=-18060.126 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=53.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10485.731 E(kin)=2609.212 temperature=203.143 | | Etotal =-13094.943 grad(E)=22.224 E(BOND)=1128.352 E(ANGL)=726.511 | | E(DIHE)=1500.440 E(IMPR)=170.110 E(VDW )=1330.037 E(ELEC)=-18003.612 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=51.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.996 E(kin)=21.081 temperature=1.641 | | Etotal =86.563 grad(E)=0.281 E(BOND)=30.179 E(ANGL)=18.297 | | E(DIHE)=3.363 E(IMPR)=9.243 E(VDW )=21.553 E(ELEC)=52.266 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=4.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10666.643 E(kin)=2561.491 temperature=199.428 | | Etotal =-13228.134 grad(E)=21.936 E(BOND)=1103.316 E(ANGL)=708.659 | | E(DIHE)=1515.253 E(IMPR)=164.420 E(VDW )=1350.181 E(ELEC)=-18119.526 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=48.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10640.843 E(kin)=2573.969 temperature=200.399 | | Etotal =-13214.812 grad(E)=21.907 E(BOND)=1116.627 E(ANGL)=701.126 | | E(DIHE)=1506.611 E(IMPR)=168.001 E(VDW )=1337.370 E(ELEC)=-18092.531 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=46.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.436 E(kin)=14.521 temperature=1.131 | | Etotal =18.371 grad(E)=0.140 E(BOND)=24.847 E(ANGL)=12.992 | | E(DIHE)=6.064 E(IMPR)=7.723 E(VDW )=10.981 E(ELEC)=21.438 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=6.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10563.287 E(kin)=2591.591 temperature=201.771 | | Etotal =-13154.878 grad(E)=22.065 E(BOND)=1122.489 E(ANGL)=713.818 | | E(DIHE)=1503.526 E(IMPR)=169.055 E(VDW )=1333.703 E(ELEC)=-18048.072 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=49.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.788 E(kin)=25.262 temperature=1.967 | | Etotal =86.646 grad(E)=0.273 E(BOND)=28.257 E(ANGL)=20.320 | | E(DIHE)=5.793 E(IMPR)=8.582 E(VDW )=17.493 E(ELEC)=59.769 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=6.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10689.064 E(kin)=2576.758 temperature=200.616 | | Etotal =-13265.821 grad(E)=21.758 E(BOND)=1094.514 E(ANGL)=681.777 | | E(DIHE)=1515.947 E(IMPR)=160.758 E(VDW )=1353.763 E(ELEC)=-18113.086 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=38.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10713.799 E(kin)=2571.684 temperature=200.221 | | Etotal =-13285.484 grad(E)=21.797 E(BOND)=1111.680 E(ANGL)=691.365 | | E(DIHE)=1511.961 E(IMPR)=152.608 E(VDW )=1344.049 E(ELEC)=-18143.010 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=44.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.926 E(kin)=24.199 temperature=1.884 | | Etotal =31.244 grad(E)=0.208 E(BOND)=20.481 E(ANGL)=17.838 | | E(DIHE)=2.303 E(IMPR)=8.230 E(VDW )=11.065 E(ELEC)=35.987 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=3.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10613.458 E(kin)=2584.955 temperature=201.255 | | Etotal =-13198.413 grad(E)=21.976 E(BOND)=1118.886 E(ANGL)=706.334 | | E(DIHE)=1506.337 E(IMPR)=163.573 E(VDW )=1337.152 E(ELEC)=-18079.718 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=47.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.233 E(kin)=26.621 temperature=2.073 | | Etotal =95.504 grad(E)=0.283 E(BOND)=26.421 E(ANGL)=22.212 | | E(DIHE)=6.321 E(IMPR)=11.480 E(VDW )=16.389 E(ELEC)=69.399 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10761.925 E(kin)=2547.800 temperature=198.362 | | Etotal =-13309.725 grad(E)=22.025 E(BOND)=1101.708 E(ANGL)=677.376 | | E(DIHE)=1508.250 E(IMPR)=153.298 E(VDW )=1376.188 E(ELEC)=-18179.277 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=51.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10740.402 E(kin)=2577.707 temperature=200.690 | | Etotal =-13318.109 grad(E)=21.763 E(BOND)=1104.984 E(ANGL)=684.787 | | E(DIHE)=1510.981 E(IMPR)=156.583 E(VDW )=1385.180 E(ELEC)=-18207.470 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=44.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.875 E(kin)=18.590 temperature=1.447 | | Etotal =25.859 grad(E)=0.240 E(BOND)=22.850 E(ANGL)=16.705 | | E(DIHE)=2.788 E(IMPR)=4.384 E(VDW )=18.657 E(ELEC)=35.469 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10645.194 E(kin)=2583.143 temperature=201.113 | | Etotal =-13228.337 grad(E)=21.923 E(BOND)=1115.411 E(ANGL)=700.947 | | E(DIHE)=1507.498 E(IMPR)=161.825 E(VDW )=1349.159 E(ELEC)=-18111.656 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=46.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.410 E(kin)=25.055 temperature=1.951 | | Etotal =98.459 grad(E)=0.288 E(BOND)=26.274 E(ANGL)=22.953 | | E(DIHE)=5.996 E(IMPR)=10.621 E(VDW )=26.851 E(ELEC)=83.587 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=5.749 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.02655 0.00247 0.00239 ang. mom. [amu A/ps] :-110784.63750 106516.41988 -25805.23948 kin. ener. [Kcal/mol] : 0.18456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-11019.856 E(kin)=2275.624 temperature=177.171 | | Etotal =-13295.480 grad(E)=22.064 E(BOND)=1089.442 E(ANGL)=699.420 | | E(DIHE)=1508.250 E(IMPR)=157.765 E(VDW )=1376.188 E(ELEC)=-18179.277 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=51.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11443.603 E(kin)=2245.845 temperature=174.853 | | Etotal =-13689.448 grad(E)=20.626 E(BOND)=1012.932 E(ANGL)=637.542 | | E(DIHE)=1504.704 E(IMPR)=160.353 E(VDW )=1356.980 E(ELEC)=-18409.845 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=46.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11279.145 E(kin)=2298.849 temperature=178.979 | | Etotal =-13577.994 grad(E)=20.860 E(BOND)=1059.154 E(ANGL)=643.532 | | E(DIHE)=1504.587 E(IMPR)=156.125 E(VDW )=1354.980 E(ELEC)=-18346.553 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=48.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.660 E(kin)=28.191 temperature=2.195 | | Etotal =109.271 grad(E)=0.436 E(BOND)=38.623 E(ANGL)=21.531 | | E(DIHE)=2.814 E(IMPR)=6.475 E(VDW )=10.635 E(ELEC)=85.144 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=5.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11491.607 E(kin)=2259.384 temperature=175.907 | | Etotal =-13750.991 grad(E)=20.391 E(BOND)=1010.440 E(ANGL)=615.983 | | E(DIHE)=1509.226 E(IMPR)=150.292 E(VDW )=1413.759 E(ELEC)=-18500.768 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=49.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11461.437 E(kin)=2253.833 temperature=175.475 | | Etotal =-13715.270 grad(E)=20.448 E(BOND)=1046.685 E(ANGL)=626.770 | | E(DIHE)=1501.601 E(IMPR)=150.371 E(VDW )=1403.707 E(ELEC)=-18491.904 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=46.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.256 E(kin)=13.207 temperature=1.028 | | Etotal =20.490 grad(E)=0.205 E(BOND)=35.685 E(ANGL)=17.063 | | E(DIHE)=3.693 E(IMPR)=7.924 E(VDW )=20.867 E(ELEC)=48.044 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=2.887 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11370.291 E(kin)=2276.341 temperature=177.227 | | Etotal =-13646.632 grad(E)=20.654 E(BOND)=1052.920 E(ANGL)=635.151 | | E(DIHE)=1503.094 E(IMPR)=153.248 E(VDW )=1379.344 E(ELEC)=-18419.228 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=47.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.574 E(kin)=31.483 temperature=2.451 | | Etotal =104.361 grad(E)=0.398 E(BOND)=37.702 E(ANGL)=21.157 | | E(DIHE)=3.606 E(IMPR)=7.787 E(VDW )=29.459 E(ELEC)=100.302 | | E(HARM)=0.000 E(CDIH)=0.749 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 | ------------------------------------------------------------------------------- NBONDS: found 512907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11535.805 E(kin)=2289.311 temperature=178.237 | | Etotal =-13825.117 grad(E)=20.024 E(BOND)=995.755 E(ANGL)=606.885 | | E(DIHE)=1503.175 E(IMPR)=146.775 E(VDW )=1451.365 E(ELEC)=-18591.709 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=62.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11505.643 E(kin)=2253.467 temperature=175.446 | | Etotal =-13759.110 grad(E)=20.374 E(BOND)=1041.561 E(ANGL)=622.949 | | E(DIHE)=1503.519 E(IMPR)=154.434 E(VDW )=1453.967 E(ELEC)=-18585.945 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=49.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.228 E(kin)=16.687 temperature=1.299 | | Etotal =23.564 grad(E)=0.242 E(BOND)=30.476 E(ANGL)=14.334 | | E(DIHE)=3.685 E(IMPR)=7.438 E(VDW )=26.839 E(ELEC)=47.131 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=4.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11415.408 E(kin)=2268.716 temperature=176.633 | | Etotal =-13684.125 grad(E)=20.561 E(BOND)=1049.133 E(ANGL)=631.084 | | E(DIHE)=1503.235 E(IMPR)=153.644 E(VDW )=1404.218 E(ELEC)=-18474.801 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=48.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.052 E(kin)=29.493 temperature=2.296 | | Etotal =101.278 grad(E)=0.378 E(BOND)=35.860 E(ANGL)=19.999 | | E(DIHE)=3.638 E(IMPR)=7.693 E(VDW )=45.344 E(ELEC)=116.722 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=4.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11510.041 E(kin)=2238.585 temperature=174.288 | | Etotal =-13748.626 grad(E)=20.410 E(BOND)=1013.051 E(ANGL)=655.979 | | E(DIHE)=1497.881 E(IMPR)=153.257 E(VDW )=1448.697 E(ELEC)=-18568.866 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=49.170 | | 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)=-11541.990 E(kin)=2243.296 temperature=174.654 | | Etotal =-13785.287 grad(E)=20.333 E(BOND)=1043.086 E(ANGL)=624.881 | | E(DIHE)=1501.018 E(IMPR)=148.682 E(VDW )=1450.848 E(ELEC)=-18603.800 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=48.269 | | 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)=11.578 E(kin)=18.931 temperature=1.474 | | Etotal =24.263 grad(E)=0.199 E(BOND)=35.462 E(ANGL)=14.068 | | E(DIHE)=2.781 E(IMPR)=6.554 E(VDW )=7.045 E(ELEC)=33.842 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=4.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11447.054 E(kin)=2262.361 temperature=176.139 | | Etotal =-13709.415 grad(E)=20.504 E(BOND)=1047.622 E(ANGL)=629.533 | | E(DIHE)=1502.681 E(IMPR)=152.403 E(VDW )=1415.876 E(ELEC)=-18507.051 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=48.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.976 E(kin)=29.379 temperature=2.287 | | Etotal =98.787 grad(E)=0.356 E(BOND)=35.856 E(ANGL)=18.886 | | E(DIHE)=3.575 E(IMPR)=7.729 E(VDW )=44.297 E(ELEC)=116.724 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=4.600 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.01785 -0.00616 -0.00372 ang. mom. [amu A/ps] : 12985.44082 77527.54460 -11902.37905 kin. ener. [Kcal/mol] : 0.09535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-11808.861 E(kin)=1917.626 temperature=149.299 | | Etotal =-13726.487 grad(E)=20.541 E(BOND)=1007.109 E(ANGL)=679.091 | | E(DIHE)=1497.881 E(IMPR)=158.226 E(VDW )=1448.697 E(ELEC)=-18568.866 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=49.170 | | 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 514311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12163.259 E(kin)=1960.937 temperature=152.671 | | Etotal =-14124.196 grad(E)=19.114 E(BOND)=928.593 E(ANGL)=583.485 | | E(DIHE)=1509.488 E(IMPR)=132.518 E(VDW )=1446.072 E(ELEC)=-18786.785 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=60.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12016.442 E(kin)=1970.812 temperature=153.440 | | Etotal =-13987.254 grad(E)=19.457 E(BOND)=986.408 E(ANGL)=588.238 | | E(DIHE)=1505.349 E(IMPR)=141.643 E(VDW )=1451.534 E(ELEC)=-18714.155 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=51.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.990 E(kin)=21.019 temperature=1.636 | | Etotal =96.441 grad(E)=0.354 E(BOND)=39.945 E(ANGL)=23.075 | | E(DIHE)=5.192 E(IMPR)=8.189 E(VDW )=6.648 E(ELEC)=70.349 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12224.661 E(kin)=1944.874 temperature=151.420 | | Etotal =-14169.535 grad(E)=18.834 E(BOND)=926.615 E(ANGL)=542.775 | | E(DIHE)=1506.812 E(IMPR)=146.423 E(VDW )=1509.048 E(ELEC)=-18849.716 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=45.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12215.908 E(kin)=1933.225 temperature=150.513 | | Etotal =-14149.133 grad(E)=18.986 E(BOND)=968.107 E(ANGL)=561.515 | | E(DIHE)=1504.361 E(IMPR)=142.249 E(VDW )=1510.275 E(ELEC)=-18884.448 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=47.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.447 E(kin)=18.730 temperature=1.458 | | Etotal =21.670 grad(E)=0.160 E(BOND)=32.330 E(ANGL)=11.564 | | E(DIHE)=2.967 E(IMPR)=6.152 E(VDW )=26.006 E(ELEC)=40.704 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=4.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12116.175 E(kin)=1952.019 temperature=151.977 | | Etotal =-14068.194 grad(E)=19.222 E(BOND)=977.258 E(ANGL)=574.877 | | E(DIHE)=1504.855 E(IMPR)=141.946 E(VDW )=1480.904 E(ELEC)=-18799.302 | | E(HARM)=0.000 E(CDIH)=1.495 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.438 E(kin)=27.377 temperature=2.131 | | Etotal =106.941 grad(E)=0.362 E(BOND)=37.472 E(ANGL)=22.619 | | E(DIHE)=4.257 E(IMPR)=7.249 E(VDW )=34.970 E(ELEC)=102.727 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12247.872 E(kin)=1943.154 temperature=151.286 | | Etotal =-14191.026 grad(E)=18.620 E(BOND)=884.356 E(ANGL)=547.711 | | E(DIHE)=1505.321 E(IMPR)=140.503 E(VDW )=1417.491 E(ELEC)=-18734.604 | | E(HARM)=0.000 E(CDIH)=0.305 E(NCS )=0.000 E(NOE )=47.889 | | 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)=-12250.781 E(kin)=1929.387 temperature=150.215 | | Etotal =-14180.168 grad(E)=18.883 E(BOND)=962.004 E(ANGL)=556.098 | | E(DIHE)=1504.450 E(IMPR)=139.812 E(VDW )=1441.394 E(ELEC)=-18832.614 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=47.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.901 E(kin)=16.771 temperature=1.306 | | Etotal =18.239 grad(E)=0.217 E(BOND)=32.115 E(ANGL)=13.707 | | E(DIHE)=1.777 E(IMPR)=6.253 E(VDW )=32.936 E(ELEC)=45.357 | | E(HARM)=0.000 E(CDIH)=0.868 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 150 steps ----------------------------- | E(kin)+E(total)=-12161.044 E(kin)=1944.475 temperature=151.389 | | Etotal =-14105.518 grad(E)=19.109 E(BOND)=972.173 E(ANGL)=568.617 | | E(DIHE)=1504.720 E(IMPR)=141.235 E(VDW )=1467.734 E(ELEC)=-18810.406 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=48.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.407 E(kin)=26.594 temperature=2.070 | | Etotal =102.574 grad(E)=0.358 E(BOND)=36.491 E(ANGL)=21.956 | | E(DIHE)=3.629 E(IMPR)=7.006 E(VDW )=39.035 E(ELEC)=89.261 | | E(HARM)=0.000 E(CDIH)=0.752 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 515930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12285.777 E(kin)=1957.167 temperature=152.377 | | Etotal =-14242.944 grad(E)=18.720 E(BOND)=900.111 E(ANGL)=568.681 | | E(DIHE)=1494.981 E(IMPR)=137.057 E(VDW )=1525.405 E(ELEC)=-18916.049 | | E(HARM)=0.000 E(CDIH)=1.264 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12264.195 E(kin)=1932.174 temperature=150.432 | | Etotal =-14196.369 grad(E)=18.855 E(BOND)=962.131 E(ANGL)=556.890 | | E(DIHE)=1499.758 E(IMPR)=144.265 E(VDW )=1480.381 E(ELEC)=-18886.874 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=46.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.448 E(kin)=11.727 temperature=0.913 | | Etotal =16.267 grad(E)=0.142 E(BOND)=28.589 E(ANGL)=12.245 | | E(DIHE)=4.579 E(IMPR)=5.903 E(VDW )=36.221 E(ELEC)=51.083 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12186.832 E(kin)=1941.400 temperature=151.150 | | Etotal =-14128.231 grad(E)=19.045 E(BOND)=969.663 E(ANGL)=565.685 | | E(DIHE)=1503.479 E(IMPR)=141.992 E(VDW )=1470.896 E(ELEC)=-18829.523 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=48.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.333 E(kin)=24.355 temperature=1.896 | | Etotal =97.493 grad(E)=0.337 E(BOND)=34.956 E(ANGL)=20.611 | | E(DIHE)=4.443 E(IMPR)=6.873 E(VDW )=38.740 E(ELEC)=87.889 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.00157 0.02614 0.00433 ang. mom. [amu A/ps] : -53646.36659 -64716.14404 111165.70758 kin. ener. [Kcal/mol] : 0.18137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-12642.302 E(kin)=1578.431 temperature=122.890 | | Etotal =-14220.733 grad(E)=18.862 E(BOND)=900.111 E(ANGL)=588.380 | | E(DIHE)=1494.981 E(IMPR)=139.569 E(VDW )=1525.405 E(ELEC)=-18916.049 | | E(HARM)=0.000 E(CDIH)=1.264 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 | ------------------------------------------------------------------------------- NBONDS: found 517312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12911.226 E(kin)=1641.698 temperature=127.816 | | Etotal =-14552.923 grad(E)=17.412 E(BOND)=862.069 E(ANGL)=498.558 | | E(DIHE)=1498.880 E(IMPR)=129.799 E(VDW )=1575.706 E(ELEC)=-19168.943 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=50.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12800.176 E(kin)=1639.393 temperature=127.637 | | Etotal =-14439.570 grad(E)=17.901 E(BOND)=917.534 E(ANGL)=518.427 | | E(DIHE)=1496.964 E(IMPR)=134.144 E(VDW )=1541.240 E(ELEC)=-19099.041 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=49.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.535 E(kin)=22.563 temperature=1.757 | | Etotal =82.067 grad(E)=0.356 E(BOND)=25.568 E(ANGL)=18.686 | | E(DIHE)=2.496 E(IMPR)=6.220 E(VDW )=23.479 E(ELEC)=74.949 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 517690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12982.605 E(kin)=1616.657 temperature=125.867 | | Etotal =-14599.262 grad(E)=17.323 E(BOND)=883.377 E(ANGL)=485.290 | | E(DIHE)=1496.093 E(IMPR)=133.079 E(VDW )=1554.160 E(ELEC)=-19198.046 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=44.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12940.994 E(kin)=1613.676 temperature=125.634 | | Etotal =-14554.670 grad(E)=17.561 E(BOND)=905.286 E(ANGL)=505.087 | | E(DIHE)=1497.732 E(IMPR)=128.287 E(VDW )=1592.198 E(ELEC)=-19233.826 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=49.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.099 E(kin)=11.869 temperature=0.924 | | Etotal =24.570 grad(E)=0.204 E(BOND)=24.348 E(ANGL)=10.337 | | E(DIHE)=1.886 E(IMPR)=4.340 E(VDW )=22.340 E(ELEC)=30.964 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=3.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12870.585 E(kin)=1626.535 temperature=126.636 | | Etotal =-14497.120 grad(E)=17.731 E(BOND)=911.410 E(ANGL)=511.757 | | E(DIHE)=1497.348 E(IMPR)=131.215 E(VDW )=1566.719 E(ELEC)=-19166.434 | | E(HARM)=0.000 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=49.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.548 E(kin)=22.143 temperature=1.724 | | Etotal =83.554 grad(E)=0.336 E(BOND)=25.705 E(ANGL)=16.508 | | E(DIHE)=2.245 E(IMPR)=6.111 E(VDW )=34.269 E(ELEC)=88.486 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=4.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 518836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12994.378 E(kin)=1619.147 temperature=126.060 | | Etotal =-14613.524 grad(E)=17.329 E(BOND)=874.004 E(ANGL)=507.405 | | E(DIHE)=1499.951 E(IMPR)=121.145 E(VDW )=1579.390 E(ELEC)=-19257.355 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=60.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12988.495 E(kin)=1607.058 temperature=125.119 | | Etotal =-14595.554 grad(E)=17.432 E(BOND)=903.557 E(ANGL)=500.684 | | E(DIHE)=1497.350 E(IMPR)=126.912 E(VDW )=1583.475 E(ELEC)=-19256.138 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=47.386 | | 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)=5.742 E(kin)=12.126 temperature=0.944 | | Etotal =13.090 grad(E)=0.168 E(BOND)=27.170 E(ANGL)=8.273 | | E(DIHE)=2.393 E(IMPR)=3.521 E(VDW )=16.217 E(ELEC)=28.807 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=5.420 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12909.889 E(kin)=1620.042 temperature=126.130 | | Etotal =-14529.931 grad(E)=17.631 E(BOND)=908.793 E(ANGL)=508.066 | | E(DIHE)=1497.349 E(IMPR)=129.781 E(VDW )=1572.305 E(ELEC)=-19196.335 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=48.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.848 E(kin)=21.452 temperature=1.670 | | Etotal =82.852 grad(E)=0.323 E(BOND)=26.463 E(ANGL)=15.223 | | E(DIHE)=2.296 E(IMPR)=5.757 E(VDW )=30.544 E(ELEC)=85.350 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13001.240 E(kin)=1594.970 temperature=124.178 | | Etotal =-14596.209 grad(E)=17.513 E(BOND)=876.794 E(ANGL)=527.768 | | E(DIHE)=1501.433 E(IMPR)=122.598 E(VDW )=1566.287 E(ELEC)=-19243.528 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=49.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13003.906 E(kin)=1605.997 temperature=125.037 | | Etotal =-14609.902 grad(E)=17.384 E(BOND)=901.611 E(ANGL)=500.175 | | E(DIHE)=1504.224 E(IMPR)=125.675 E(VDW )=1583.883 E(ELEC)=-19277.467 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=50.583 | | 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)=3.460 E(kin)=10.815 temperature=0.842 | | Etotal =10.648 grad(E)=0.159 E(BOND)=24.691 E(ANGL)=11.923 | | E(DIHE)=2.445 E(IMPR)=4.873 E(VDW )=13.774 E(ELEC)=24.563 | | E(HARM)=0.000 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=3.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12933.393 E(kin)=1616.531 temperature=125.857 | | Etotal =-14549.924 grad(E)=17.569 E(BOND)=906.997 E(ANGL)=506.093 | | E(DIHE)=1499.068 E(IMPR)=128.754 E(VDW )=1575.199 E(ELEC)=-19216.618 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=49.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.469 E(kin)=20.282 temperature=1.579 | | Etotal =79.849 grad(E)=0.310 E(BOND)=26.217 E(ANGL)=14.866 | | E(DIHE)=3.783 E(IMPR)=5.827 E(VDW )=27.790 E(ELEC)=82.756 | | E(HARM)=0.000 E(CDIH)=0.659 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : 0.00003 0.00854 0.01806 ang. mom. [amu A/ps] : -34681.26247-184062.99984 197892.40893 kin. ener. [Kcal/mol] : 0.10275 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-13327.394 E(kin)=1252.042 temperature=97.479 | | Etotal =-14579.436 grad(E)=17.602 E(BOND)=876.794 E(ANGL)=544.541 | | E(DIHE)=1501.433 E(IMPR)=122.598 E(VDW )=1566.287 E(ELEC)=-19243.528 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=49.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13660.386 E(kin)=1298.893 temperature=101.127 | | Etotal =-14959.279 grad(E)=15.850 E(BOND)=834.455 E(ANGL)=451.613 | | E(DIHE)=1496.809 E(IMPR)=121.061 E(VDW )=1621.904 E(ELEC)=-19538.254 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=51.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13524.403 E(kin)=1325.643 temperature=103.209 | | Etotal =-14850.046 grad(E)=16.225 E(BOND)=853.862 E(ANGL)=464.485 | | E(DIHE)=1499.953 E(IMPR)=115.914 E(VDW )=1592.654 E(ELEC)=-19426.981 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=48.583 | | 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)=107.998 E(kin)=21.797 temperature=1.697 | | Etotal =95.647 grad(E)=0.398 E(BOND)=24.636 E(ANGL)=20.842 | | E(DIHE)=2.100 E(IMPR)=4.578 E(VDW )=31.593 E(ELEC)=94.971 | | E(HARM)=0.000 E(CDIH)=0.800 E(NCS )=0.000 E(NOE )=2.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13710.520 E(kin)=1276.691 temperature=99.398 | | Etotal =-14987.211 grad(E)=15.900 E(BOND)=823.307 E(ANGL)=437.323 | | E(DIHE)=1491.158 E(IMPR)=119.265 E(VDW )=1685.757 E(ELEC)=-19595.476 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=49.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13687.805 E(kin)=1290.120 temperature=100.444 | | Etotal =-14977.925 grad(E)=15.750 E(BOND)=842.033 E(ANGL)=441.935 | | E(DIHE)=1495.958 E(IMPR)=116.149 E(VDW )=1669.538 E(ELEC)=-19592.452 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=47.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.184 E(kin)=10.826 temperature=0.843 | | Etotal =20.225 grad(E)=0.152 E(BOND)=23.032 E(ANGL)=10.157 | | E(DIHE)=2.871 E(IMPR)=4.697 E(VDW )=15.769 E(ELEC)=27.580 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=1.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13606.104 E(kin)=1307.881 temperature=101.827 | | Etotal =-14913.985 grad(E)=15.988 E(BOND)=847.947 E(ANGL)=453.210 | | E(DIHE)=1497.955 E(IMPR)=116.032 E(VDW )=1631.096 E(ELEC)=-19509.716 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=48.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.571 E(kin)=24.731 temperature=1.925 | | Etotal =94.164 grad(E)=0.384 E(BOND)=24.570 E(ANGL)=19.897 | | E(DIHE)=3.212 E(IMPR)=4.639 E(VDW )=45.838 E(ELEC)=108.329 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=1.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13716.371 E(kin)=1287.543 temperature=100.243 | | Etotal =-15003.915 grad(E)=15.875 E(BOND)=796.344 E(ANGL)=429.605 | | E(DIHE)=1495.166 E(IMPR)=119.728 E(VDW )=1682.212 E(ELEC)=-19582.413 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=53.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13718.706 E(kin)=1285.629 temperature=100.094 | | Etotal =-15004.335 grad(E)=15.659 E(BOND)=833.598 E(ANGL)=438.682 | | E(DIHE)=1496.842 E(IMPR)=113.521 E(VDW )=1675.688 E(ELEC)=-19611.171 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=47.459 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.246 E(kin)=12.293 temperature=0.957 | | Etotal =13.887 grad(E)=0.193 E(BOND)=21.297 E(ANGL)=11.595 | | E(DIHE)=2.049 E(IMPR)=4.443 E(VDW )=15.770 E(ELEC)=20.351 | | E(HARM)=0.000 E(CDIH)=0.332 E(NCS )=0.000 E(NOE )=3.268 | | 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)=-13643.638 E(kin)=1300.464 temperature=101.249 | | Etotal =-14944.102 grad(E)=15.878 E(BOND)=843.164 E(ANGL)=448.367 | | E(DIHE)=1497.584 E(IMPR)=115.195 E(VDW )=1645.960 E(ELEC)=-19543.535 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=47.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.247 E(kin)=23.836 temperature=1.856 | | Etotal =88.258 grad(E)=0.367 E(BOND)=24.483 E(ANGL)=18.859 | | E(DIHE)=2.924 E(IMPR)=4.725 E(VDW )=43.881 E(ELEC)=101.237 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13720.288 E(kin)=1307.421 temperature=101.791 | | Etotal =-15027.709 grad(E)=15.557 E(BOND)=800.397 E(ANGL)=436.615 | | E(DIHE)=1496.575 E(IMPR)=106.158 E(VDW )=1652.127 E(ELEC)=-19572.574 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=50.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13719.134 E(kin)=1285.324 temperature=100.070 | | Etotal =-15004.457 grad(E)=15.637 E(BOND)=833.889 E(ANGL)=440.786 | | E(DIHE)=1494.884 E(IMPR)=114.529 E(VDW )=1663.285 E(ELEC)=-19600.068 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=47.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.523 E(kin)=12.377 temperature=0.964 | | Etotal =12.994 grad(E)=0.217 E(BOND)=18.665 E(ANGL)=11.097 | | E(DIHE)=1.770 E(IMPR)=5.599 E(VDW )=9.631 E(ELEC)=20.374 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13662.512 E(kin)=1296.679 temperature=100.954 | | Etotal =-14959.191 grad(E)=15.818 E(BOND)=840.845 E(ANGL)=446.472 | | E(DIHE)=1496.909 E(IMPR)=115.028 E(VDW )=1650.291 E(ELEC)=-19557.668 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=47.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.673 E(kin)=22.526 temperature=1.754 | | Etotal =81.040 grad(E)=0.351 E(BOND)=23.511 E(ANGL)=17.558 | | E(DIHE)=2.927 E(IMPR)=4.967 E(VDW )=39.034 E(ELEC)=91.595 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.00416 0.02559 -0.00836 ang. mom. [amu A/ps] : -86895.93372 44004.55019 41483.51609 kin. ener. [Kcal/mol] : 0.19109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-14039.364 E(kin)=988.345 temperature=76.949 | | Etotal =-15027.709 grad(E)=15.557 E(BOND)=800.397 E(ANGL)=436.615 | | E(DIHE)=1496.575 E(IMPR)=106.158 E(VDW )=1652.127 E(ELEC)=-19572.574 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=50.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14378.213 E(kin)=974.550 temperature=75.875 | | Etotal =-15352.763 grad(E)=13.713 E(BOND)=750.460 E(ANGL)=374.969 | | E(DIHE)=1489.758 E(IMPR)=106.375 E(VDW )=1707.285 E(ELEC)=-19826.196 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=43.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14247.877 E(kin)=1004.363 temperature=78.196 | | Etotal =-15252.240 grad(E)=14.110 E(BOND)=782.282 E(ANGL)=391.581 | | E(DIHE)=1494.042 E(IMPR)=103.526 E(VDW )=1657.197 E(ELEC)=-19727.772 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=45.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.531 E(kin)=20.600 temperature=1.604 | | Etotal =85.253 grad(E)=0.479 E(BOND)=17.101 E(ANGL)=17.815 | | E(DIHE)=1.897 E(IMPR)=4.562 E(VDW )=18.121 E(ELEC)=68.090 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=4.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14445.647 E(kin)=972.804 temperature=75.739 | | Etotal =-15418.450 grad(E)=13.237 E(BOND)=751.278 E(ANGL)=363.087 | | E(DIHE)=1487.779 E(IMPR)=105.643 E(VDW )=1761.147 E(ELEC)=-19938.653 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=50.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14418.839 E(kin)=971.263 temperature=75.619 | | Etotal =-15390.101 grad(E)=13.528 E(BOND)=766.791 E(ANGL)=371.833 | | E(DIHE)=1489.973 E(IMPR)=104.695 E(VDW )=1750.378 E(ELEC)=-19921.733 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=46.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.829 E(kin)=11.386 temperature=0.886 | | Etotal =22.831 grad(E)=0.304 E(BOND)=11.805 E(ANGL)=10.231 | | E(DIHE)=2.534 E(IMPR)=3.639 E(VDW )=12.836 E(ELEC)=31.127 | | E(HARM)=0.000 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14333.358 E(kin)=987.813 temperature=76.907 | | Etotal =-15321.171 grad(E)=13.819 E(BOND)=774.536 E(ANGL)=381.707 | | E(DIHE)=1492.008 E(IMPR)=104.110 E(VDW )=1703.788 E(ELEC)=-19824.753 | | E(HARM)=0.000 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=46.354 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.243 E(kin)=23.471 temperature=1.827 | | Etotal =92.985 grad(E)=0.496 E(BOND)=16.610 E(ANGL)=17.565 | | E(DIHE)=3.025 E(IMPR)=4.168 E(VDW )=49.166 E(ELEC)=110.489 | | E(HARM)=0.000 E(CDIH)=0.388 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14436.591 E(kin)=969.798 temperature=75.505 | | Etotal =-15406.390 grad(E)=13.338 E(BOND)=762.594 E(ANGL)=373.474 | | E(DIHE)=1495.324 E(IMPR)=100.059 E(VDW )=1745.407 E(ELEC)=-19936.710 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=52.256 | | 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)=-14446.076 E(kin)=962.131 temperature=74.908 | | Etotal =-15408.207 grad(E)=13.446 E(BOND)=767.632 E(ANGL)=369.031 | | E(DIHE)=1494.294 E(IMPR)=103.994 E(VDW )=1770.388 E(ELEC)=-19963.029 | | E(HARM)=0.000 E(CDIH)=0.746 E(NCS )=0.000 E(NOE )=48.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.771 E(kin)=8.205 temperature=0.639 | | Etotal =9.955 grad(E)=0.194 E(BOND)=12.021 E(ANGL)=9.128 | | E(DIHE)=2.793 E(IMPR)=3.543 E(VDW )=10.498 E(ELEC)=17.547 | | E(HARM)=0.000 E(CDIH)=0.375 E(NCS )=0.000 E(NOE )=1.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14370.930 E(kin)=979.252 temperature=76.241 | | Etotal =-15350.183 grad(E)=13.695 E(BOND)=772.235 E(ANGL)=377.481 | | E(DIHE)=1492.770 E(IMPR)=104.072 E(VDW )=1725.988 E(ELEC)=-19870.845 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=47.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.971 E(kin)=23.158 temperature=1.803 | | Etotal =86.490 grad(E)=0.455 E(BOND)=15.578 E(ANGL)=16.406 | | E(DIHE)=3.140 E(IMPR)=3.971 E(VDW )=51.322 E(ELEC)=111.759 | | E(HARM)=0.000 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14423.625 E(kin)=956.346 temperature=74.457 | | Etotal =-15379.970 grad(E)=13.627 E(BOND)=763.000 E(ANGL)=397.779 | | E(DIHE)=1496.276 E(IMPR)=98.400 E(VDW )=1720.179 E(ELEC)=-19904.399 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=47.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14434.911 E(kin)=961.640 temperature=74.870 | | Etotal =-15396.551 grad(E)=13.481 E(BOND)=764.923 E(ANGL)=373.629 | | E(DIHE)=1495.921 E(IMPR)=99.543 E(VDW )=1698.690 E(ELEC)=-19878.473 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=48.153 | | 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)=3.681 E(kin)=4.787 temperature=0.373 | | Etotal =7.130 grad(E)=0.090 E(BOND)=11.688 E(ANGL)=8.721 | | E(DIHE)=1.999 E(IMPR)=2.962 E(VDW )=17.231 E(ELEC)=22.226 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=1.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14386.925 E(kin)=974.849 temperature=75.898 | | Etotal =-15361.775 grad(E)=13.641 E(BOND)=770.407 E(ANGL)=376.518 | | E(DIHE)=1493.558 E(IMPR)=102.939 E(VDW )=1719.163 E(ELEC)=-19872.752 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=47.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.882 E(kin)=21.589 temperature=1.681 | | Etotal =77.629 grad(E)=0.408 E(BOND)=15.040 E(ANGL)=14.956 | | E(DIHE)=3.203 E(IMPR)=4.227 E(VDW )=46.791 E(ELEC)=97.478 | | E(HARM)=0.000 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=2.979 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.00767 0.01225 -0.00618 ang. mom. [amu A/ps] : -93390.18934 1558.95457 95063.03246 kin. ener. [Kcal/mol] : 0.06361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-14729.754 E(kin)=650.217 temperature=50.623 | | Etotal =-15379.970 grad(E)=13.627 E(BOND)=763.000 E(ANGL)=397.779 | | E(DIHE)=1496.276 E(IMPR)=98.400 E(VDW )=1720.179 E(ELEC)=-19904.399 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=47.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15094.715 E(kin)=661.039 temperature=51.466 | | Etotal =-15755.754 grad(E)=11.121 E(BOND)=684.287 E(ANGL)=314.379 | | E(DIHE)=1495.627 E(IMPR)=87.210 E(VDW )=1754.359 E(ELEC)=-20141.118 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=48.184 | | 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)=-14952.322 E(kin)=686.775 temperature=53.470 | | Etotal =-15639.097 grad(E)=11.686 E(BOND)=709.092 E(ANGL)=327.880 | | E(DIHE)=1495.290 E(IMPR)=91.646 E(VDW )=1709.185 E(ELEC)=-20019.194 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=45.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.165 E(kin)=21.205 temperature=1.651 | | Etotal =95.275 grad(E)=0.540 E(BOND)=23.733 E(ANGL)=19.089 | | E(DIHE)=1.389 E(IMPR)=4.272 E(VDW )=16.444 E(ELEC)=72.978 | | E(HARM)=0.000 E(CDIH)=0.337 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 | ------------------------------------------------------------------------------- NBONDS: found 526748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15146.784 E(kin)=642.596 temperature=50.030 | | Etotal =-15789.380 grad(E)=10.755 E(BOND)=687.424 E(ANGL)=306.260 | | E(DIHE)=1485.303 E(IMPR)=87.289 E(VDW )=1840.203 E(ELEC)=-20247.501 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=50.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15130.717 E(kin)=647.845 temperature=50.439 | | Etotal =-15778.563 grad(E)=10.966 E(BOND)=696.793 E(ANGL)=309.229 | | E(DIHE)=1490.684 E(IMPR)=90.841 E(VDW )=1832.267 E(ELEC)=-20245.977 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=46.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.333 E(kin)=7.865 temperature=0.612 | | Etotal =13.741 grad(E)=0.171 E(BOND)=15.481 E(ANGL)=7.835 | | E(DIHE)=3.464 E(IMPR)=3.577 E(VDW )=27.544 E(ELEC)=34.516 | | E(HARM)=0.000 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=2.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15041.520 E(kin)=667.310 temperature=51.954 | | Etotal =-15708.830 grad(E)=11.326 E(BOND)=702.943 E(ANGL)=318.555 | | E(DIHE)=1492.987 E(IMPR)=91.244 E(VDW )=1770.726 E(ELEC)=-20132.586 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=46.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.384 E(kin)=25.192 temperature=1.961 | | Etotal =97.446 grad(E)=0.538 E(BOND)=20.959 E(ANGL)=17.317 | | E(DIHE)=3.503 E(IMPR)=3.960 E(VDW )=65.589 E(ELEC)=126.950 | | E(HARM)=0.000 E(CDIH)=0.358 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15142.728 E(kin)=650.501 temperature=50.645 | | Etotal =-15793.229 grad(E)=10.782 E(BOND)=688.345 E(ANGL)=299.744 | | E(DIHE)=1491.263 E(IMPR)=90.202 E(VDW )=1800.591 E(ELEC)=-20205.861 | | E(HARM)=0.000 E(CDIH)=0.509 E(NCS )=0.000 E(NOE )=41.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15145.059 E(kin)=641.962 temperature=49.981 | | Etotal =-15787.021 grad(E)=10.901 E(BOND)=693.540 E(ANGL)=307.670 | | E(DIHE)=1487.922 E(IMPR)=90.424 E(VDW )=1813.559 E(ELEC)=-20225.822 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=44.820 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.160 E(kin)=5.712 temperature=0.445 | | Etotal =5.808 grad(E)=0.120 E(BOND)=12.522 E(ANGL)=6.331 | | E(DIHE)=1.816 E(IMPR)=3.015 E(VDW )=9.902 E(ELEC)=19.630 | | E(HARM)=0.000 E(CDIH)=0.337 E(NCS )=0.000 E(NOE )=2.506 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15076.033 E(kin)=658.861 temperature=51.296 | | Etotal =-15734.893 grad(E)=11.184 E(BOND)=699.808 E(ANGL)=314.926 | | E(DIHE)=1491.299 E(IMPR)=90.970 E(VDW )=1785.004 E(ELEC)=-20163.664 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=45.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.021 E(kin)=24.015 temperature=1.870 | | Etotal =87.752 grad(E)=0.488 E(BOND)=19.099 E(ANGL)=15.479 | | E(DIHE)=3.870 E(IMPR)=3.693 E(VDW )=57.518 E(ELEC)=113.157 | | E(HARM)=0.000 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=3.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15114.730 E(kin)=639.785 temperature=49.811 | | Etotal =-15754.515 grad(E)=11.131 E(BOND)=705.351 E(ANGL)=313.683 | | E(DIHE)=1495.896 E(IMPR)=82.816 E(VDW )=1740.248 E(ELEC)=-20138.371 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=45.066 | | 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)=-15128.552 E(kin)=638.761 temperature=49.731 | | Etotal =-15767.314 grad(E)=10.963 E(BOND)=694.459 E(ANGL)=309.615 | | E(DIHE)=1494.514 E(IMPR)=84.735 E(VDW )=1763.082 E(ELEC)=-20161.399 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=46.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.286 E(kin)=4.581 temperature=0.357 | | Etotal =11.656 grad(E)=0.094 E(BOND)=12.194 E(ANGL)=5.481 | | E(DIHE)=1.114 E(IMPR)=3.246 E(VDW )=15.986 E(ELEC)=27.391 | | E(HARM)=0.000 E(CDIH)=0.412 E(NCS )=0.000 E(NOE )=2.223 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15089.163 E(kin)=653.836 temperature=50.905 | | Etotal =-15742.999 grad(E)=11.129 E(BOND)=698.471 E(ANGL)=313.598 | | E(DIHE)=1492.102 E(IMPR)=89.412 E(VDW )=1779.523 E(ELEC)=-20163.098 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=46.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.279 E(kin)=22.662 temperature=1.764 | | Etotal =77.500 grad(E)=0.436 E(BOND)=17.780 E(ANGL)=13.874 | | E(DIHE)=3.672 E(IMPR)=4.489 E(VDW )=51.334 E(ELEC)=98.954 | | E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=2.864 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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 4309 SELRPN: 532 atoms have been selected out of 4309 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 4309 SELRPN: 532 atoms have been selected out of 4309 SELRPN: 532 atoms have been selected out of 4309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 SELRPN: 4309 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 SELRPN: 2 atoms have been selected out of 4309 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 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 SELRPN: 6 atoms have been selected out of 4309 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 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 SELRPN: 1 atoms have been selected out of 4309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 62 atoms have been selected out of 4309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 SELRPN: 67 atoms have been selected out of 4309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4309 atoms have been selected out of 4309 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= 12927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 velocity [A/ps] : -0.00648 0.00198 -0.00410 ang. mom. [amu A/ps] : -65699.24395 7303.32569 -25398.12573 kin. ener. [Kcal/mol] : 0.01615 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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)=-15431.672 E(kin)=322.843 temperature=25.135 | | Etotal =-15754.515 grad(E)=11.131 E(BOND)=705.351 E(ANGL)=313.683 | | E(DIHE)=1495.896 E(IMPR)=82.816 E(VDW )=1740.248 E(ELEC)=-20138.371 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=45.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15778.513 E(kin)=336.244 temperature=26.179 | | Etotal =-16114.757 grad(E)=7.899 E(BOND)=627.541 E(ANGL)=252.918 | | E(DIHE)=1492.080 E(IMPR)=75.932 E(VDW )=1794.599 E(ELEC)=-20401.540 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=42.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15650.837 E(kin)=363.574 temperature=28.306 | | Etotal =-16014.411 grad(E)=8.508 E(BOND)=636.199 E(ANGL)=262.537 | | E(DIHE)=1492.622 E(IMPR)=76.493 E(VDW )=1741.785 E(ELEC)=-20270.532 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=45.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.755 E(kin)=23.366 temperature=1.819 | | Etotal =88.804 grad(E)=0.738 E(BOND)=14.162 E(ANGL)=14.681 | | E(DIHE)=1.172 E(IMPR)=2.900 E(VDW )=22.802 E(ELEC)=81.407 | | E(HARM)=0.000 E(CDIH)=0.206 E(NCS )=0.000 E(NOE )=2.082 | | 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 530140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15824.592 E(kin)=324.142 temperature=25.236 | | Etotal =-16148.733 grad(E)=7.370 E(BOND)=627.535 E(ANGL)=239.982 | | E(DIHE)=1485.176 E(IMPR)=79.477 E(VDW )=1917.238 E(ELEC)=-20546.934 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=47.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15809.564 E(kin)=326.279 temperature=25.403 | | Etotal =-16135.843 grad(E)=7.628 E(BOND)=626.305 E(ANGL)=244.990 | | E(DIHE)=1489.080 E(IMPR)=76.911 E(VDW )=1861.933 E(ELEC)=-20479.015 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=43.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.827 E(kin)=7.180 temperature=0.559 | | Etotal =11.087 grad(E)=0.298 E(BOND)=8.160 E(ANGL)=5.992 | | E(DIHE)=1.565 E(IMPR)=2.376 E(VDW )=33.443 E(ELEC)=43.860 | | E(HARM)=0.000 E(CDIH)=0.239 E(NCS )=0.000 E(NOE )=1.532 | | 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)=-15730.200 E(kin)=344.927 temperature=26.855 | | Etotal =-16075.127 grad(E)=8.068 E(BOND)=631.252 E(ANGL)=253.763 | | E(DIHE)=1490.851 E(IMPR)=76.702 E(VDW )=1801.859 E(ELEC)=-20374.773 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=44.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.849 E(kin)=25.426 temperature=1.980 | | Etotal =87.698 grad(E)=0.714 E(BOND)=12.572 E(ANGL)=14.237 | | E(DIHE)=2.247 E(IMPR)=2.659 E(VDW )=66.544 E(ELEC)=123.051 | | E(HARM)=0.000 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15817.776 E(kin)=327.454 temperature=25.494 | | Etotal =-16145.229 grad(E)=7.431 E(BOND)=617.111 E(ANGL)=247.519 | | E(DIHE)=1490.086 E(IMPR)=74.425 E(VDW )=1849.553 E(ELEC)=-20471.281 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=46.505 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15823.356 E(kin)=320.395 temperature=24.945 | | Etotal =-16143.751 grad(E)=7.555 E(BOND)=625.703 E(ANGL)=247.046 | | E(DIHE)=1487.838 E(IMPR)=77.243 E(VDW )=1896.949 E(ELEC)=-20523.828 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=44.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.386 E(kin)=4.434 temperature=0.345 | | Etotal =5.224 grad(E)=0.160 E(BOND)=7.330 E(ANGL)=4.773 | | E(DIHE)=2.210 E(IMPR)=1.940 E(VDW )=19.069 E(ELEC)=19.546 | | E(HARM)=0.000 E(CDIH)=0.236 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15761.252 E(kin)=336.749 temperature=26.218 | | Etotal =-16098.001 grad(E)=7.897 E(BOND)=629.402 E(ANGL)=251.524 | | E(DIHE)=1489.846 E(IMPR)=76.882 E(VDW )=1833.556 E(ELEC)=-20424.458 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=44.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.874 E(kin)=23.901 temperature=1.861 | | Etotal =78.631 grad(E)=0.638 E(BOND)=11.407 E(ANGL)=12.359 | | E(DIHE)=2.648 E(IMPR)=2.456 E(VDW )=71.292 E(ELEC)=123.122 | | E(HARM)=0.000 E(CDIH)=0.241 E(NCS )=0.000 E(NOE )=2.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15796.441 E(kin)=314.145 temperature=24.458 | | Etotal =-16110.586 grad(E)=7.826 E(BOND)=629.551 E(ANGL)=258.775 | | E(DIHE)=1489.117 E(IMPR)=78.370 E(VDW )=1818.653 E(ELEC)=-20429.787 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=43.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15812.454 E(kin)=318.268 temperature=24.779 | | Etotal =-16130.722 grad(E)=7.617 E(BOND)=622.709 E(ANGL)=249.299 | | E(DIHE)=1490.640 E(IMPR)=76.038 E(VDW )=1819.855 E(ELEC)=-20434.882 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=44.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.793 E(kin)=4.133 temperature=0.322 | | Etotal =10.213 grad(E)=0.099 E(BOND)=6.770 E(ANGL)=5.248 | | E(DIHE)=1.372 E(IMPR)=2.378 E(VDW )=9.198 E(ELEC)=15.973 | | E(HARM)=0.000 E(CDIH)=0.210 E(NCS )=0.000 E(NOE )=1.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15774.052 E(kin)=332.129 temperature=25.858 | | Etotal =-16106.182 grad(E)=7.827 E(BOND)=627.729 E(ANGL)=250.968 | | E(DIHE)=1490.045 E(IMPR)=76.671 E(VDW )=1830.131 E(ELEC)=-20427.064 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=44.527 | | 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 200 steps ----------------------- | E(kin)+E(total)=89.375 E(kin)=22.288 temperature=1.735 | | Etotal =69.742 grad(E)=0.568 E(BOND)=10.837 E(ANGL)=11.062 | | E(DIHE)=2.418 E(IMPR)=2.464 E(VDW )=62.196 E(ELEC)=107.020 | | E(HARM)=0.000 E(CDIH)=0.244 E(NCS )=0.000 E(NOE )=2.055 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.09183 -13.08765 -24.53265 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= 12927 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16110.586 grad(E)=7.826 E(BOND)=629.551 E(ANGL)=258.775 | | E(DIHE)=1489.117 E(IMPR)=78.370 E(VDW )=1818.653 E(ELEC)=-20429.787 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=43.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16118.251 grad(E)=7.506 E(BOND)=625.996 E(ANGL)=255.158 | | E(DIHE)=1489.094 E(IMPR)=77.890 E(VDW )=1818.562 E(ELEC)=-20429.675 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=43.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16172.738 grad(E)=4.910 E(BOND)=599.154 E(ANGL)=230.304 | | E(DIHE)=1488.934 E(IMPR)=75.031 E(VDW )=1817.859 E(ELEC)=-20428.669 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=43.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16205.649 grad(E)=4.140 E(BOND)=575.565 E(ANGL)=219.296 | | E(DIHE)=1488.830 E(IMPR)=75.906 E(VDW )=1817.185 E(ELEC)=-20427.078 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=43.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16223.939 grad(E)=5.640 E(BOND)=559.347 E(ANGL)=213.459 | | E(DIHE)=1488.695 E(IMPR)=82.494 E(VDW )=1816.000 E(ELEC)=-20428.424 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=43.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16225.916 grad(E)=4.185 E(BOND)=561.893 E(ANGL)=214.554 | | E(DIHE)=1488.714 E(IMPR)=76.252 E(VDW )=1816.253 E(ELEC)=-20428.104 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=43.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16249.328 grad(E)=2.167 E(BOND)=554.687 E(ANGL)=207.887 | | E(DIHE)=1488.839 E(IMPR)=71.771 E(VDW )=1814.807 E(ELEC)=-20431.702 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=43.676 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16249.903 grad(E)=2.446 E(BOND)=555.055 E(ANGL)=207.404 | | E(DIHE)=1488.872 E(IMPR)=72.178 E(VDW )=1814.581 E(ELEC)=-20432.362 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=43.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16257.547 grad(E)=2.670 E(BOND)=553.123 E(ANGL)=205.729 | | E(DIHE)=1488.767 E(IMPR)=72.532 E(VDW )=1813.448 E(ELEC)=-20435.461 | | E(HARM)=0.000 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=43.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16257.582 grad(E)=2.496 E(BOND)=553.176 E(ANGL)=205.791 | | E(DIHE)=1488.771 E(IMPR)=72.112 E(VDW )=1813.517 E(ELEC)=-20435.265 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=43.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16268.549 grad(E)=1.815 E(BOND)=550.766 E(ANGL)=204.129 | | E(DIHE)=1488.769 E(IMPR)=70.275 E(VDW )=1811.953 E(ELEC)=-20438.764 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=43.569 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16271.012 grad(E)=2.567 E(BOND)=551.043 E(ANGL)=203.890 | | E(DIHE)=1488.804 E(IMPR)=71.380 E(VDW )=1810.884 E(ELEC)=-20441.377 | | E(HARM)=0.000 E(CDIH)=0.818 E(NCS )=0.000 E(NOE )=43.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16283.078 grad(E)=2.449 E(BOND)=551.866 E(ANGL)=201.993 | | E(DIHE)=1489.256 E(IMPR)=70.533 E(VDW )=1808.057 E(ELEC)=-20449.074 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=43.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16283.204 grad(E)=2.211 E(BOND)=551.459 E(ANGL)=201.976 | | E(DIHE)=1489.201 E(IMPR)=69.955 E(VDW )=1808.287 E(ELEC)=-20448.369 | | E(HARM)=0.000 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=43.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16294.794 grad(E)=1.922 E(BOND)=551.839 E(ANGL)=200.049 | | E(DIHE)=1488.987 E(IMPR)=69.015 E(VDW )=1806.074 E(ELEC)=-20455.007 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=43.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16295.788 grad(E)=2.524 E(BOND)=553.207 E(ANGL)=199.978 | | E(DIHE)=1488.926 E(IMPR)=70.080 E(VDW )=1805.331 E(ELEC)=-20457.577 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=43.504 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-16309.842 grad(E)=2.678 E(BOND)=554.215 E(ANGL)=198.512 | | E(DIHE)=1488.760 E(IMPR)=71.113 E(VDW )=1803.085 E(ELEC)=-20469.683 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=43.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16310.036 grad(E)=3.013 E(BOND)=554.741 E(ANGL)=198.620 | | E(DIHE)=1488.748 E(IMPR)=72.108 E(VDW )=1802.863 E(ELEC)=-20471.270 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=43.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16320.007 grad(E)=3.548 E(BOND)=556.998 E(ANGL)=200.265 | | E(DIHE)=1488.722 E(IMPR)=73.707 E(VDW )=1801.459 E(ELEC)=-20485.339 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=43.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-16320.992 grad(E)=2.642 E(BOND)=555.788 E(ANGL)=199.483 | | E(DIHE)=1488.714 E(IMPR)=71.313 E(VDW )=1801.662 E(ELEC)=-20482.109 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=43.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16331.238 grad(E)=1.732 E(BOND)=555.732 E(ANGL)=198.877 | | E(DIHE)=1488.633 E(IMPR)=69.841 E(VDW )=1800.876 E(ELEC)=-20489.279 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=43.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-16331.739 grad(E)=2.086 E(BOND)=556.446 E(ANGL)=199.025 | | E(DIHE)=1488.624 E(IMPR)=70.589 E(VDW )=1800.752 E(ELEC)=-20491.244 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=43.433 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16337.061 grad(E)=2.124 E(BOND)=556.663 E(ANGL)=197.669 | | E(DIHE)=1488.795 E(IMPR)=70.482 E(VDW )=1800.397 E(ELEC)=-20495.054 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=43.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16337.295 grad(E)=1.726 E(BOND)=556.365 E(ANGL)=197.736 | | E(DIHE)=1488.759 E(IMPR)=69.826 E(VDW )=1800.432 E(ELEC)=-20494.408 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=43.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16341.919 grad(E)=1.445 E(BOND)=555.249 E(ANGL)=196.895 | | E(DIHE)=1488.723 E(IMPR)=69.061 E(VDW )=1800.170 E(ELEC)=-20495.866 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=43.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16342.143 grad(E)=1.779 E(BOND)=555.150 E(ANGL)=196.802 | | E(DIHE)=1488.718 E(IMPR)=69.516 E(VDW )=1800.121 E(ELEC)=-20496.262 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=43.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16348.998 grad(E)=1.297 E(BOND)=553.311 E(ANGL)=197.069 | | E(DIHE)=1488.685 E(IMPR)=67.841 E(VDW )=1799.728 E(ELEC)=-20499.187 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=42.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-16350.417 grad(E)=1.822 E(BOND)=553.004 E(ANGL)=197.988 | | E(DIHE)=1488.692 E(IMPR)=68.140 E(VDW )=1799.591 E(ELEC)=-20501.243 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=42.755 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-16358.224 grad(E)=1.792 E(BOND)=552.254 E(ANGL)=198.583 | | E(DIHE)=1488.755 E(IMPR)=68.302 E(VDW )=1799.656 E(ELEC)=-20508.882 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=42.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16358.249 grad(E)=1.693 E(BOND)=552.157 E(ANGL)=198.463 | | E(DIHE)=1488.749 E(IMPR)=68.104 E(VDW )=1799.634 E(ELEC)=-20508.474 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=42.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-16359.093 grad(E)=3.448 E(BOND)=551.987 E(ANGL)=197.699 | | E(DIHE)=1488.994 E(IMPR)=72.060 E(VDW )=1800.396 E(ELEC)=-20513.275 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=42.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-16361.856 grad(E)=1.660 E(BOND)=551.481 E(ANGL)=197.676 | | E(DIHE)=1488.869 E(IMPR)=68.112 E(VDW )=1799.976 E(ELEC)=-20511.040 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=42.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16365.404 grad(E)=1.335 E(BOND)=550.828 E(ANGL)=196.594 | | E(DIHE)=1488.856 E(IMPR)=67.809 E(VDW )=1800.497 E(ELEC)=-20513.054 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=42.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16365.406 grad(E)=1.366 E(BOND)=550.831 E(ANGL)=196.580 | | E(DIHE)=1488.856 E(IMPR)=67.852 E(VDW )=1800.511 E(ELEC)=-20513.102 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=42.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16369.115 grad(E)=1.082 E(BOND)=550.368 E(ANGL)=195.663 | | E(DIHE)=1488.886 E(IMPR)=67.217 E(VDW )=1800.929 E(ELEC)=-20515.272 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=42.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-16370.665 grad(E)=1.723 E(BOND)=550.590 E(ANGL)=195.156 | | E(DIHE)=1488.938 E(IMPR)=67.811 E(VDW )=1801.523 E(ELEC)=-20517.830 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=42.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16375.698 grad(E)=1.774 E(BOND)=552.587 E(ANGL)=195.417 | | E(DIHE)=1488.709 E(IMPR)=67.310 E(VDW )=1802.869 E(ELEC)=-20525.840 | | E(HARM)=0.000 E(CDIH)=0.738 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16375.707 grad(E)=1.699 E(BOND)=552.456 E(ANGL)=195.376 | | E(DIHE)=1488.717 E(IMPR)=67.203 E(VDW )=1802.806 E(ELEC)=-20525.509 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=42.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-16380.407 grad(E)=1.655 E(BOND)=554.819 E(ANGL)=196.339 | | E(DIHE)=1488.766 E(IMPR)=66.887 E(VDW )=1804.465 E(ELEC)=-20535.097 | | E(HARM)=0.000 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=42.657 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16380.415 grad(E)=1.587 E(BOND)=554.679 E(ANGL)=196.267 | | E(DIHE)=1488.763 E(IMPR)=66.792 E(VDW )=1804.392 E(ELEC)=-20534.714 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=42.651 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16384.829 grad(E)=1.306 E(BOND)=555.381 E(ANGL)=196.182 | | E(DIHE)=1488.834 E(IMPR)=65.858 E(VDW )=1806.139 E(ELEC)=-20540.803 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=42.863 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16384.855 grad(E)=1.407 E(BOND)=555.524 E(ANGL)=196.235 | | E(DIHE)=1488.841 E(IMPR)=65.956 E(VDW )=1806.295 E(ELEC)=-20541.302 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=42.881 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16387.954 grad(E)=1.751 E(BOND)=554.673 E(ANGL)=194.638 | | E(DIHE)=1489.002 E(IMPR)=66.503 E(VDW )=1807.902 E(ELEC)=-20544.455 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=43.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16387.994 grad(E)=1.566 E(BOND)=554.680 E(ANGL)=194.751 | | E(DIHE)=1488.984 E(IMPR)=66.236 E(VDW )=1807.729 E(ELEC)=-20544.136 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=43.064 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16390.962 grad(E)=1.250 E(BOND)=554.219 E(ANGL)=193.347 | | E(DIHE)=1489.045 E(IMPR)=66.250 E(VDW )=1809.275 E(ELEC)=-20547.085 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=43.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16390.971 grad(E)=1.183 E(BOND)=554.208 E(ANGL)=193.396 | | E(DIHE)=1489.041 E(IMPR)=66.152 E(VDW )=1809.191 E(ELEC)=-20546.934 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=43.246 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16393.511 grad(E)=0.809 E(BOND)=554.227 E(ANGL)=192.960 | | E(DIHE)=1489.054 E(IMPR)=65.817 E(VDW )=1809.969 E(ELEC)=-20549.658 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=43.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0002 ----------------------- | Etotal =-16394.335 grad(E)=1.100 E(BOND)=554.810 E(ANGL)=192.901 | | E(DIHE)=1489.080 E(IMPR)=66.107 E(VDW )=1810.783 E(ELEC)=-20552.312 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=43.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0004 ----------------------- | Etotal =-16397.301 grad(E)=1.331 E(BOND)=554.171 E(ANGL)=193.359 | | E(DIHE)=1488.627 E(IMPR)=66.541 E(VDW )=1812.475 E(ELEC)=-20556.881 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=43.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16397.302 grad(E)=1.356 E(BOND)=554.173 E(ANGL)=193.378 | | E(DIHE)=1488.619 E(IMPR)=66.577 E(VDW )=1812.508 E(ELEC)=-20556.966 | | E(HARM)=0.000 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=43.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16399.791 grad(E)=1.449 E(BOND)=552.962 E(ANGL)=193.501 | | E(DIHE)=1488.260 E(IMPR)=66.564 E(VDW )=1814.496 E(ELEC)=-20560.176 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=43.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16399.857 grad(E)=1.233 E(BOND)=553.046 E(ANGL)=193.426 | | E(DIHE)=1488.308 E(IMPR)=66.314 E(VDW )=1814.208 E(ELEC)=-20559.731 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=43.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16402.194 grad(E)=1.012 E(BOND)=551.704 E(ANGL)=192.884 | | E(DIHE)=1488.349 E(IMPR)=65.574 E(VDW )=1815.762 E(ELEC)=-20561.287 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=44.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16402.221 grad(E)=1.122 E(BOND)=551.601 E(ANGL)=192.864 | | E(DIHE)=1488.356 E(IMPR)=65.626 E(VDW )=1815.952 E(ELEC)=-20561.470 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=44.082 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16403.975 grad(E)=1.203 E(BOND)=551.322 E(ANGL)=192.798 | | E(DIHE)=1488.189 E(IMPR)=65.390 E(VDW )=1817.484 E(ELEC)=-20564.227 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=44.237 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16403.994 grad(E)=1.086 E(BOND)=551.309 E(ANGL)=192.778 | | E(DIHE)=1488.204 E(IMPR)=65.301 E(VDW )=1817.337 E(ELEC)=-20563.970 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=44.222 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16405.744 grad(E)=0.980 E(BOND)=552.241 E(ANGL)=193.113 | | E(DIHE)=1487.960 E(IMPR)=65.372 E(VDW )=1818.710 E(ELEC)=-20568.243 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=44.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16405.749 grad(E)=1.033 E(BOND)=552.313 E(ANGL)=193.145 | | E(DIHE)=1487.947 E(IMPR)=65.434 E(VDW )=1818.790 E(ELEC)=-20568.484 | | E(HARM)=0.000 E(CDIH)=0.833 E(NCS )=0.000 E(NOE )=44.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16407.856 grad(E)=0.763 E(BOND)=553.751 E(ANGL)=193.422 | | E(DIHE)=1487.887 E(IMPR)=65.324 E(VDW )=1820.258 E(ELEC)=-20573.520 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=44.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16408.110 grad(E)=1.017 E(BOND)=554.678 E(ANGL)=193.709 | | E(DIHE)=1487.863 E(IMPR)=65.624 E(VDW )=1820.997 E(ELEC)=-20575.969 | | E(HARM)=0.000 E(CDIH)=0.771 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16410.581 grad(E)=0.920 E(BOND)=555.629 E(ANGL)=193.488 | | E(DIHE)=1487.720 E(IMPR)=65.560 E(VDW )=1823.459 E(ELEC)=-20581.373 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=44.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16410.597 grad(E)=0.996 E(BOND)=555.772 E(ANGL)=193.507 | | E(DIHE)=1487.709 E(IMPR)=65.644 E(VDW )=1823.681 E(ELEC)=-20581.844 | | E(HARM)=0.000 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=44.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-16412.458 grad(E)=1.261 E(BOND)=555.877 E(ANGL)=193.335 | | E(DIHE)=1487.586 E(IMPR)=65.841 E(VDW )=1826.327 E(ELEC)=-20586.378 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=44.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-16412.553 grad(E)=1.018 E(BOND)=555.746 E(ANGL)=193.286 | | E(DIHE)=1487.604 E(IMPR)=65.590 E(VDW )=1825.836 E(ELEC)=-20585.562 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=44.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16413.568 grad(E)=1.671 E(BOND)=555.906 E(ANGL)=193.726 | | E(DIHE)=1487.604 E(IMPR)=66.247 E(VDW )=1828.276 E(ELEC)=-20590.256 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=44.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-16413.873 grad(E)=1.078 E(BOND)=555.748 E(ANGL)=193.521 | | E(DIHE)=1487.602 E(IMPR)=65.588 E(VDW )=1827.469 E(ELEC)=-20588.733 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=44.202 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16415.635 grad(E)=0.680 E(BOND)=555.969 E(ANGL)=194.035 | | E(DIHE)=1487.595 E(IMPR)=65.109 E(VDW )=1829.326 E(ELEC)=-20592.569 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=44.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16415.855 grad(E)=0.866 E(BOND)=556.279 E(ANGL)=194.420 | | E(DIHE)=1487.599 E(IMPR)=65.164 E(VDW )=1830.280 E(ELEC)=-20594.487 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=44.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16417.667 grad(E)=0.617 E(BOND)=556.181 E(ANGL)=194.047 | | E(DIHE)=1487.671 E(IMPR)=65.181 E(VDW )=1832.194 E(ELEC)=-20597.848 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=44.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-16418.049 grad(E)=0.858 E(BOND)=556.439 E(ANGL)=194.003 | | E(DIHE)=1487.730 E(IMPR)=65.497 E(VDW )=1833.605 E(ELEC)=-20600.251 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=44.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0005 ----------------------- | Etotal =-16419.351 grad(E)=1.475 E(BOND)=554.837 E(ANGL)=193.127 | | E(DIHE)=1487.686 E(IMPR)=66.485 E(VDW )=1837.119 E(ELEC)=-20603.399 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=44.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16419.594 grad(E)=1.028 E(BOND)=555.149 E(ANGL)=193.280 | | E(DIHE)=1487.696 E(IMPR)=65.860 E(VDW )=1836.102 E(ELEC)=-20602.507 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=44.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16420.850 grad(E)=0.988 E(BOND)=554.013 E(ANGL)=192.952 | | E(DIHE)=1487.628 E(IMPR)=65.934 E(VDW )=1838.701 E(ELEC)=-20604.752 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=43.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16420.896 grad(E)=0.817 E(BOND)=554.139 E(ANGL)=192.971 | | E(DIHE)=1487.638 E(IMPR)=65.775 E(VDW )=1838.283 E(ELEC)=-20604.398 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=43.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16422.081 grad(E)=0.639 E(BOND)=554.076 E(ANGL)=193.029 | | E(DIHE)=1487.653 E(IMPR)=65.645 E(VDW )=1839.684 E(ELEC)=-20606.761 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=43.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16422.353 grad(E)=0.939 E(BOND)=554.196 E(ANGL)=193.199 | | E(DIHE)=1487.668 E(IMPR)=65.852 E(VDW )=1840.770 E(ELEC)=-20608.556 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=43.807 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16423.076 grad(E)=1.290 E(BOND)=555.202 E(ANGL)=193.698 | | E(DIHE)=1487.693 E(IMPR)=66.293 E(VDW )=1843.406 E(ELEC)=-20613.657 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=43.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16423.321 grad(E)=0.799 E(BOND)=554.791 E(ANGL)=193.475 | | E(DIHE)=1487.683 E(IMPR)=65.803 E(VDW )=1842.513 E(ELEC)=-20611.951 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=43.652 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16424.382 grad(E)=0.544 E(BOND)=555.223 E(ANGL)=193.444 | | E(DIHE)=1487.666 E(IMPR)=65.695 E(VDW )=1843.816 E(ELEC)=-20614.428 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=43.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-16424.756 grad(E)=0.734 E(BOND)=555.931 E(ANGL)=193.558 | | E(DIHE)=1487.656 E(IMPR)=65.868 E(VDW )=1845.200 E(ELEC)=-20617.010 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=43.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16426.174 grad(E)=0.729 E(BOND)=556.083 E(ANGL)=193.234 | | E(DIHE)=1487.559 E(IMPR)=66.005 E(VDW )=1847.527 E(ELEC)=-20620.413 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=43.222 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16426.217 grad(E)=0.868 E(BOND)=556.188 E(ANGL)=193.216 | | E(DIHE)=1487.541 E(IMPR)=66.146 E(VDW )=1848.019 E(ELEC)=-20621.118 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=43.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-16427.097 grad(E)=1.284 E(BOND)=556.785 E(ANGL)=193.318 | | E(DIHE)=1487.514 E(IMPR)=66.402 E(VDW )=1850.964 E(ELEC)=-20625.796 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=43.096 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16427.262 grad(E)=0.885 E(BOND)=556.537 E(ANGL)=193.242 | | E(DIHE)=1487.519 E(IMPR)=66.056 E(VDW )=1850.116 E(ELEC)=-20624.469 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=43.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16428.363 grad(E)=0.749 E(BOND)=557.297 E(ANGL)=193.562 | | E(DIHE)=1487.619 E(IMPR)=65.627 E(VDW )=1852.219 E(ELEC)=-20628.440 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=43.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16428.366 grad(E)=0.789 E(BOND)=557.352 E(ANGL)=193.589 | | E(DIHE)=1487.625 E(IMPR)=65.637 E(VDW )=1852.337 E(ELEC)=-20628.661 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=43.090 | | 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= 0.0002 ----------------------- | Etotal =-16429.460 grad(E)=0.602 E(BOND)=558.015 E(ANGL)=193.805 | | E(DIHE)=1487.706 E(IMPR)=65.305 E(VDW )=1854.105 E(ELEC)=-20632.154 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=43.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16429.534 grad(E)=0.759 E(BOND)=558.311 E(ANGL)=193.926 | | E(DIHE)=1487.736 E(IMPR)=65.349 E(VDW )=1854.706 E(ELEC)=-20633.322 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=43.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16430.514 grad(E)=0.879 E(BOND)=558.309 E(ANGL)=193.721 | | E(DIHE)=1487.687 E(IMPR)=65.535 E(VDW )=1856.986 E(ELEC)=-20636.483 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=43.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16430.523 grad(E)=0.800 E(BOND)=558.287 E(ANGL)=193.727 | | E(DIHE)=1487.690 E(IMPR)=65.464 E(VDW )=1856.785 E(ELEC)=-20636.209 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=43.101 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16431.563 grad(E)=0.690 E(BOND)=557.622 E(ANGL)=193.078 | | E(DIHE)=1487.596 E(IMPR)=65.386 E(VDW )=1858.907 E(ELEC)=-20637.915 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=43.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16431.566 grad(E)=0.727 E(BOND)=557.599 E(ANGL)=193.051 | | E(DIHE)=1487.592 E(IMPR)=65.412 E(VDW )=1859.025 E(ELEC)=-20638.008 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=43.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16432.706 grad(E)=0.569 E(BOND)=556.976 E(ANGL)=192.369 | | E(DIHE)=1487.581 E(IMPR)=65.506 E(VDW )=1860.844 E(ELEC)=-20639.862 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=43.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16432.838 grad(E)=0.766 E(BOND)=556.794 E(ANGL)=192.127 | | E(DIHE)=1487.579 E(IMPR)=65.740 E(VDW )=1861.725 E(ELEC)=-20640.741 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=43.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16433.864 grad(E)=0.968 E(BOND)=556.689 E(ANGL)=192.010 | | E(DIHE)=1487.599 E(IMPR)=66.003 E(VDW )=1864.743 E(ELEC)=-20644.977 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=43.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16433.904 grad(E)=0.801 E(BOND)=556.661 E(ANGL)=191.994 | | E(DIHE)=1487.594 E(IMPR)=65.845 E(VDW )=1864.247 E(ELEC)=-20644.291 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=43.375 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16434.548 grad(E)=1.094 E(BOND)=556.714 E(ANGL)=192.550 | | E(DIHE)=1487.523 E(IMPR)=65.814 E(VDW )=1866.913 E(ELEC)=-20648.140 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=43.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16434.668 grad(E)=0.750 E(BOND)=556.645 E(ANGL)=192.357 | | E(DIHE)=1487.542 E(IMPR)=65.620 E(VDW )=1866.151 E(ELEC)=-20647.050 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=43.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16435.530 grad(E)=0.482 E(BOND)=556.562 E(ANGL)=192.676 | | E(DIHE)=1487.533 E(IMPR)=65.139 E(VDW )=1867.784 E(ELEC)=-20649.282 | | E(HARM)=0.000 E(CDIH)=0.627 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16435.609 grad(E)=0.606 E(BOND)=556.601 E(ANGL)=192.856 | | E(DIHE)=1487.533 E(IMPR)=65.079 E(VDW )=1868.459 E(ELEC)=-20650.193 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=43.434 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16436.487 grad(E)=0.450 E(BOND)=556.493 E(ANGL)=192.431 | | E(DIHE)=1487.520 E(IMPR)=65.062 E(VDW )=1869.947 E(ELEC)=-20652.008 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=43.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-16436.681 grad(E)=0.642 E(BOND)=556.572 E(ANGL)=192.236 | | E(DIHE)=1487.515 E(IMPR)=65.200 E(VDW )=1871.058 E(ELEC)=-20653.343 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=43.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-16437.501 grad(E)=0.964 E(BOND)=557.446 E(ANGL)=191.823 | | E(DIHE)=1487.632 E(IMPR)=65.642 E(VDW )=1873.774 E(ELEC)=-20657.843 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=43.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16437.548 grad(E)=0.771 E(BOND)=557.234 E(ANGL)=191.871 | | E(DIHE)=1487.609 E(IMPR)=65.440 E(VDW )=1873.254 E(ELEC)=-20656.991 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=43.361 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16438.336 grad(E)=0.742 E(BOND)=558.268 E(ANGL)=191.923 | | E(DIHE)=1487.622 E(IMPR)=65.650 E(VDW )=1875.525 E(ELEC)=-20661.315 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=43.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16438.343 grad(E)=0.676 E(BOND)=558.165 E(ANGL)=191.907 | | E(DIHE)=1487.621 E(IMPR)=65.589 E(VDW )=1875.331 E(ELEC)=-20660.950 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=43.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16439.130 grad(E)=0.573 E(BOND)=558.610 E(ANGL)=192.031 | | E(DIHE)=1487.579 E(IMPR)=65.526 E(VDW )=1876.928 E(ELEC)=-20663.806 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=43.360 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16439.201 grad(E)=0.757 E(BOND)=558.846 E(ANGL)=192.119 | | E(DIHE)=1487.563 E(IMPR)=65.645 E(VDW )=1877.582 E(ELEC)=-20664.964 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=43.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16440.004 grad(E)=0.766 E(BOND)=559.069 E(ANGL)=192.239 | | E(DIHE)=1487.479 E(IMPR)=65.378 E(VDW )=1879.797 E(ELEC)=-20668.017 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=43.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16440.008 grad(E)=0.718 E(BOND)=559.045 E(ANGL)=192.224 | | E(DIHE)=1487.484 E(IMPR)=65.362 E(VDW )=1879.662 E(ELEC)=-20667.832 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=43.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16440.812 grad(E)=0.574 E(BOND)=558.839 E(ANGL)=192.180 | | E(DIHE)=1487.461 E(IMPR)=64.992 E(VDW )=1881.496 E(ELEC)=-20669.848 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=43.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16440.822 grad(E)=0.640 E(BOND)=558.834 E(ANGL)=192.188 | | E(DIHE)=1487.459 E(IMPR)=64.998 E(VDW )=1881.727 E(ELEC)=-20670.098 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=43.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16441.667 grad(E)=0.463 E(BOND)=558.607 E(ANGL)=192.116 | | E(DIHE)=1487.380 E(IMPR)=64.871 E(VDW )=1883.359 E(ELEC)=-20672.083 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=43.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-16441.752 grad(E)=0.603 E(BOND)=558.602 E(ANGL)=192.137 | | E(DIHE)=1487.347 E(IMPR)=64.935 E(VDW )=1884.079 E(ELEC)=-20672.945 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=43.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-16442.656 grad(E)=0.637 E(BOND)=558.696 E(ANGL)=192.167 | | E(DIHE)=1487.132 E(IMPR)=65.074 E(VDW )=1886.042 E(ELEC)=-20675.952 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=43.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16442.664 grad(E)=0.700 E(BOND)=558.732 E(ANGL)=192.186 | | E(DIHE)=1487.111 E(IMPR)=65.125 E(VDW )=1886.246 E(ELEC)=-20676.259 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=43.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16443.066 grad(E)=1.121 E(BOND)=558.777 E(ANGL)=192.273 | | E(DIHE)=1486.962 E(IMPR)=65.518 E(VDW )=1888.302 E(ELEC)=-20679.144 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=43.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-16443.248 grad(E)=0.675 E(BOND)=558.706 E(ANGL)=192.205 | | E(DIHE)=1487.013 E(IMPR)=65.153 E(VDW )=1887.560 E(ELEC)=-20678.113 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=43.569 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16443.972 grad(E)=0.453 E(BOND)=558.341 E(ANGL)=192.139 | | E(DIHE)=1486.878 E(IMPR)=65.083 E(VDW )=1888.741 E(ELEC)=-20679.346 | | E(HARM)=0.000 E(CDIH)=0.651 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16444.054 grad(E)=0.587 E(BOND)=558.245 E(ANGL)=192.154 | | E(DIHE)=1486.816 E(IMPR)=65.172 E(VDW )=1889.303 E(ELEC)=-20679.923 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=43.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16444.661 grad(E)=0.639 E(BOND)=557.982 E(ANGL)=192.127 | | E(DIHE)=1486.718 E(IMPR)=65.161 E(VDW )=1890.576 E(ELEC)=-20681.350 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=43.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16444.661 grad(E)=0.640 E(BOND)=557.982 E(ANGL)=192.127 | | E(DIHE)=1486.718 E(IMPR)=65.161 E(VDW )=1890.578 E(ELEC)=-20681.352 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=43.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16445.262 grad(E)=0.568 E(BOND)=558.299 E(ANGL)=192.286 | | E(DIHE)=1486.683 E(IMPR)=65.001 E(VDW )=1891.919 E(ELEC)=-20683.572 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=43.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16445.262 grad(E)=0.563 E(BOND)=558.294 E(ANGL)=192.283 | | E(DIHE)=1486.684 E(IMPR)=65.000 E(VDW )=1891.906 E(ELEC)=-20683.551 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=43.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16445.904 grad(E)=0.433 E(BOND)=558.954 E(ANGL)=192.359 | | E(DIHE)=1486.691 E(IMPR)=64.848 E(VDW )=1892.984 E(ELEC)=-20685.917 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=43.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16446.009 grad(E)=0.605 E(BOND)=559.428 E(ANGL)=192.457 | | E(DIHE)=1486.700 E(IMPR)=64.890 E(VDW )=1893.639 E(ELEC)=-20687.337 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=43.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16446.688 grad(E)=0.786 E(BOND)=560.234 E(ANGL)=192.225 | | E(DIHE)=1486.716 E(IMPR)=65.060 E(VDW )=1895.369 E(ELEC)=-20690.556 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=43.600 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16446.694 grad(E)=0.718 E(BOND)=560.152 E(ANGL)=192.235 | | E(DIHE)=1486.714 E(IMPR)=65.009 E(VDW )=1895.222 E(ELEC)=-20690.285 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=43.594 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16447.263 grad(E)=0.691 E(BOND)=560.423 E(ANGL)=191.874 | | E(DIHE)=1486.771 E(IMPR)=65.133 E(VDW )=1896.802 E(ELEC)=-20692.558 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=43.666 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16447.279 grad(E)=0.582 E(BOND)=560.364 E(ANGL)=191.914 | | E(DIHE)=1486.762 E(IMPR)=65.052 E(VDW )=1896.572 E(ELEC)=-20692.231 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=43.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16447.853 grad(E)=0.398 E(BOND)=560.119 E(ANGL)=191.711 | | E(DIHE)=1486.765 E(IMPR)=64.993 E(VDW )=1897.448 E(ELEC)=-20693.218 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=43.703 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-16448.042 grad(E)=0.541 E(BOND)=559.998 E(ANGL)=191.587 | | E(DIHE)=1486.770 E(IMPR)=65.094 E(VDW )=1898.324 E(ELEC)=-20694.190 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=43.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16448.717 grad(E)=0.555 E(BOND)=560.104 E(ANGL)=191.693 | | E(DIHE)=1486.859 E(IMPR)=64.933 E(VDW )=1899.801 E(ELEC)=-20696.665 | | E(HARM)=0.000 E(CDIH)=0.676 E(NCS )=0.000 E(NOE )=43.883 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16448.717 grad(E)=0.567 E(BOND)=560.110 E(ANGL)=191.698 | | E(DIHE)=1486.861 E(IMPR)=64.936 E(VDW )=1899.835 E(ELEC)=-20696.722 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=43.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16449.187 grad(E)=0.753 E(BOND)=560.151 E(ANGL)=192.291 | | E(DIHE)=1486.770 E(IMPR)=65.012 E(VDW )=1901.261 E(ELEC)=-20699.347 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=43.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-16449.235 grad(E)=0.562 E(BOND)=560.107 E(ANGL)=192.132 | | E(DIHE)=1486.791 E(IMPR)=64.899 E(VDW )=1900.926 E(ELEC)=-20698.736 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=43.969 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16449.749 grad(E)=0.564 E(BOND)=559.622 E(ANGL)=192.386 | | E(DIHE)=1486.742 E(IMPR)=64.860 E(VDW )=1901.915 E(ELEC)=-20699.928 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=44.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16449.749 grad(E)=0.570 E(BOND)=559.619 E(ANGL)=192.389 | | E(DIHE)=1486.742 E(IMPR)=64.862 E(VDW )=1901.924 E(ELEC)=-20699.939 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=44.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16450.257 grad(E)=0.550 E(BOND)=558.841 E(ANGL)=192.211 | | E(DIHE)=1486.819 E(IMPR)=64.863 E(VDW )=1902.826 E(ELEC)=-20700.468 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=44.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16450.257 grad(E)=0.543 E(BOND)=558.849 E(ANGL)=192.212 | | E(DIHE)=1486.818 E(IMPR)=64.860 E(VDW )=1902.815 E(ELEC)=-20700.461 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=44.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16450.720 grad(E)=0.580 E(BOND)=558.291 E(ANGL)=192.054 | | E(DIHE)=1486.836 E(IMPR)=64.893 E(VDW )=1903.567 E(ELEC)=-20701.013 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=43.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16450.720 grad(E)=0.582 E(BOND)=558.289 E(ANGL)=192.054 | | E(DIHE)=1486.836 E(IMPR)=64.894 E(VDW )=1903.570 E(ELEC)=-20701.015 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=43.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16451.213 grad(E)=0.453 E(BOND)=558.190 E(ANGL)=192.170 | | E(DIHE)=1486.786 E(IMPR)=64.815 E(VDW )=1904.313 E(ELEC)=-20702.101 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=43.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16451.216 grad(E)=0.483 E(BOND)=558.190 E(ANGL)=192.184 | | E(DIHE)=1486.783 E(IMPR)=64.828 E(VDW )=1904.366 E(ELEC)=-20702.177 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=43.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16451.714 grad(E)=0.328 E(BOND)=558.541 E(ANGL)=192.429 | | E(DIHE)=1486.788 E(IMPR)=64.776 E(VDW )=1904.934 E(ELEC)=-20703.688 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=43.846 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-16451.849 grad(E)=0.445 E(BOND)=558.952 E(ANGL)=192.714 | | E(DIHE)=1486.795 E(IMPR)=64.820 E(VDW )=1905.428 E(ELEC)=-20704.978 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=43.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-16452.390 grad(E)=0.540 E(BOND)=559.547 E(ANGL)=192.401 | | E(DIHE)=1486.756 E(IMPR)=64.903 E(VDW )=1906.367 E(ELEC)=-20706.664 | | E(HARM)=0.000 E(CDIH)=0.666 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16452.390 grad(E)=0.541 E(BOND)=559.549 E(ANGL)=192.401 | | E(DIHE)=1486.756 E(IMPR)=64.904 E(VDW )=1906.369 E(ELEC)=-20706.667 | | E(HARM)=0.000 E(CDIH)=0.666 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16452.630 grad(E)=0.847 E(BOND)=560.340 E(ANGL)=191.959 | | E(DIHE)=1486.721 E(IMPR)=65.196 E(VDW )=1907.255 E(ELEC)=-20708.265 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=43.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16452.737 grad(E)=0.510 E(BOND)=560.028 E(ANGL)=192.095 | | E(DIHE)=1486.733 E(IMPR)=64.956 E(VDW )=1906.936 E(ELEC)=-20707.696 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=43.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16453.154 grad(E)=0.365 E(BOND)=560.474 E(ANGL)=191.810 | | E(DIHE)=1486.752 E(IMPR)=64.999 E(VDW )=1907.405 E(ELEC)=-20708.710 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=43.432 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16453.211 grad(E)=0.490 E(BOND)=560.759 E(ANGL)=191.688 | | E(DIHE)=1486.764 E(IMPR)=65.101 E(VDW )=1907.657 E(ELEC)=-20709.247 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=43.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16453.588 grad(E)=0.594 E(BOND)=561.436 E(ANGL)=191.712 | | E(DIHE)=1486.779 E(IMPR)=65.129 E(VDW )=1908.331 E(ELEC)=-20710.931 | | E(HARM)=0.000 E(CDIH)=0.665 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16453.595 grad(E)=0.519 E(BOND)=561.343 E(ANGL)=191.703 | | E(DIHE)=1486.776 E(IMPR)=65.092 E(VDW )=1908.248 E(ELEC)=-20710.727 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=43.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16454.019 grad(E)=0.436 E(BOND)=561.632 E(ANGL)=191.827 | | E(DIHE)=1486.846 E(IMPR)=65.026 E(VDW )=1908.819 E(ELEC)=-20712.084 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=43.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16454.024 grad(E)=0.483 E(BOND)=561.677 E(ANGL)=191.848 | | E(DIHE)=1486.854 E(IMPR)=65.044 E(VDW )=1908.886 E(ELEC)=-20712.241 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=43.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16454.483 grad(E)=0.351 E(BOND)=561.368 E(ANGL)=191.790 | | E(DIHE)=1486.782 E(IMPR)=65.116 E(VDW )=1909.399 E(ELEC)=-20712.820 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=43.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16454.509 grad(E)=0.433 E(BOND)=561.309 E(ANGL)=191.793 | | E(DIHE)=1486.761 E(IMPR)=65.189 E(VDW )=1909.556 E(ELEC)=-20712.994 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=43.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16454.940 grad(E)=0.490 E(BOND)=560.490 E(ANGL)=191.560 | | E(DIHE)=1486.718 E(IMPR)=65.332 E(VDW )=1910.090 E(ELEC)=-20712.927 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=43.127 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16454.946 grad(E)=0.548 E(BOND)=560.404 E(ANGL)=191.540 | | E(DIHE)=1486.713 E(IMPR)=65.372 E(VDW )=1910.157 E(ELEC)=-20712.919 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=43.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16455.207 grad(E)=0.657 E(BOND)=559.723 E(ANGL)=191.549 | | E(DIHE)=1486.668 E(IMPR)=65.598 E(VDW )=1910.760 E(ELEC)=-20713.217 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=43.063 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16455.258 grad(E)=0.442 E(BOND)=559.896 E(ANGL)=191.533 | | E(DIHE)=1486.681 E(IMPR)=65.448 E(VDW )=1910.586 E(ELEC)=-20713.133 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=43.079 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16455.575 grad(E)=0.312 E(BOND)=559.763 E(ANGL)=191.699 | | E(DIHE)=1486.703 E(IMPR)=65.438 E(VDW )=1910.821 E(ELEC)=-20713.727 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=43.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-16455.730 grad(E)=0.427 E(BOND)=559.680 E(ANGL)=191.987 | | E(DIHE)=1486.735 E(IMPR)=65.520 E(VDW )=1911.140 E(ELEC)=-20714.517 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=43.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-16456.125 grad(E)=0.520 E(BOND)=559.663 E(ANGL)=192.219 | | E(DIHE)=1486.715 E(IMPR)=65.437 E(VDW )=1911.564 E(ELEC)=-20715.504 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=43.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.129 grad(E)=0.469 E(BOND)=559.655 E(ANGL)=192.190 | | E(DIHE)=1486.716 E(IMPR)=65.421 E(VDW )=1911.523 E(ELEC)=-20715.411 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=43.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16456.479 grad(E)=0.502 E(BOND)=559.721 E(ANGL)=192.035 | | E(DIHE)=1486.702 E(IMPR)=65.381 E(VDW )=1911.930 E(ELEC)=-20716.073 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=43.143 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.485 grad(E)=0.443 E(BOND)=559.702 E(ANGL)=192.045 | | E(DIHE)=1486.703 E(IMPR)=65.362 E(VDW )=1911.884 E(ELEC)=-20716.000 | | E(HARM)=0.000 E(CDIH)=0.681 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-16456.800 grad(E)=0.438 E(BOND)=559.861 E(ANGL)=191.766 | | E(DIHE)=1486.693 E(IMPR)=65.297 E(VDW )=1912.214 E(ELEC)=-20716.482 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=43.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.800 grad(E)=0.432 E(BOND)=559.859 E(ANGL)=191.769 | | E(DIHE)=1486.693 E(IMPR)=65.296 E(VDW )=1912.210 E(ELEC)=-20716.476 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=43.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16457.151 grad(E)=0.389 E(BOND)=560.319 E(ANGL)=191.713 | | E(DIHE)=1486.668 E(IMPR)=65.134 E(VDW )=1912.487 E(ELEC)=-20717.365 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=43.229 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16457.162 grad(E)=0.464 E(BOND)=560.438 E(ANGL)=191.712 | | E(DIHE)=1486.663 E(IMPR)=65.130 E(VDW )=1912.549 E(ELEC)=-20717.558 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=43.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-16457.390 grad(E)=0.648 E(BOND)=561.242 E(ANGL)=191.713 | | E(DIHE)=1486.664 E(IMPR)=65.182 E(VDW )=1912.824 E(ELEC)=-20718.975 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=43.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16457.426 grad(E)=0.455 E(BOND)=561.007 E(ANGL)=191.703 | | E(DIHE)=1486.664 E(IMPR)=65.098 E(VDW )=1912.748 E(ELEC)=-20718.591 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=43.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16457.777 grad(E)=0.292 E(BOND)=561.391 E(ANGL)=191.675 | | E(DIHE)=1486.666 E(IMPR)=65.029 E(VDW )=1912.919 E(ELEC)=-20719.419 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=43.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16457.833 grad(E)=0.380 E(BOND)=561.668 E(ANGL)=191.690 | | E(DIHE)=1486.668 E(IMPR)=65.051 E(VDW )=1913.024 E(ELEC)=-20719.908 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=43.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16458.200 grad(E)=0.293 E(BOND)=561.334 E(ANGL)=191.567 | | E(DIHE)=1486.734 E(IMPR)=64.890 E(VDW )=1913.165 E(ELEC)=-20719.795 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=43.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16458.237 grad(E)=0.385 E(BOND)=561.235 E(ANGL)=191.541 | | E(DIHE)=1486.762 E(IMPR)=64.863 E(VDW )=1913.227 E(ELEC)=-20719.744 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=43.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-16458.493 grad(E)=0.649 E(BOND)=560.759 E(ANGL)=191.594 | | E(DIHE)=1486.767 E(IMPR)=64.871 E(VDW )=1913.312 E(ELEC)=-20719.570 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=43.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-16458.532 grad(E)=0.465 E(BOND)=560.861 E(ANGL)=191.563 | | E(DIHE)=1486.765 E(IMPR)=64.808 E(VDW )=1913.288 E(ELEC)=-20719.618 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=43.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16458.797 grad(E)=0.447 E(BOND)=560.658 E(ANGL)=191.775 | | E(DIHE)=1486.792 E(IMPR)=64.789 E(VDW )=1913.278 E(ELEC)=-20719.812 | | E(HARM)=0.000 E(CDIH)=0.665 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16458.800 grad(E)=0.402 E(BOND)=560.672 E(ANGL)=191.750 | | E(DIHE)=1486.789 E(IMPR)=64.774 E(VDW )=1913.278 E(ELEC)=-20719.794 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=43.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16459.067 grad(E)=0.309 E(BOND)=560.514 E(ANGL)=191.930 | | E(DIHE)=1486.771 E(IMPR)=64.800 E(VDW )=1913.249 E(ELEC)=-20720.014 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=43.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16459.101 grad(E)=0.418 E(BOND)=560.460 E(ANGL)=192.036 | | E(DIHE)=1486.762 E(IMPR)=64.868 E(VDW )=1913.236 E(ELEC)=-20720.123 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=43.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-16459.353 grad(E)=0.471 E(BOND)=560.085 E(ANGL)=192.066 | | E(DIHE)=1486.790 E(IMPR)=64.912 E(VDW )=1913.169 E(ELEC)=-20720.000 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=42.997 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16459.360 grad(E)=0.401 E(BOND)=560.129 E(ANGL)=192.056 | | E(DIHE)=1486.786 E(IMPR)=64.880 E(VDW )=1913.178 E(ELEC)=-20720.018 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=42.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16459.617 grad(E)=0.346 E(BOND)=559.768 E(ANGL)=191.852 | | E(DIHE)=1486.790 E(IMPR)=64.909 E(VDW )=1913.063 E(ELEC)=-20719.638 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=43.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16459.619 grad(E)=0.374 E(BOND)=559.741 E(ANGL)=191.837 | | E(DIHE)=1486.791 E(IMPR)=64.923 E(VDW )=1913.053 E(ELEC)=-20719.604 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=43.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16459.904 grad(E)=0.288 E(BOND)=559.701 E(ANGL)=191.642 | | E(DIHE)=1486.735 E(IMPR)=64.879 E(VDW )=1912.904 E(ELEC)=-20719.429 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=43.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16459.926 grad(E)=0.368 E(BOND)=559.712 E(ANGL)=191.585 | | E(DIHE)=1486.715 E(IMPR)=64.900 E(VDW )=1912.851 E(ELEC)=-20719.364 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=43.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-16460.186 grad(E)=0.483 E(BOND)=560.300 E(ANGL)=191.658 | | E(DIHE)=1486.692 E(IMPR)=64.822 E(VDW )=1912.719 E(ELEC)=-20720.067 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=43.064 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16460.190 grad(E)=0.429 E(BOND)=560.228 E(ANGL)=191.645 | | E(DIHE)=1486.695 E(IMPR)=64.813 E(VDW )=1912.733 E(ELEC)=-20719.990 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=43.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16460.402 grad(E)=0.459 E(BOND)=560.838 E(ANGL)=191.892 | | E(DIHE)=1486.684 E(IMPR)=64.693 E(VDW )=1912.618 E(ELEC)=-20720.828 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=43.090 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16460.411 grad(E)=0.376 E(BOND)=560.728 E(ANGL)=191.845 | | E(DIHE)=1486.686 E(IMPR)=64.685 E(VDW )=1912.637 E(ELEC)=-20720.690 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=43.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16460.636 grad(E)=0.274 E(BOND)=560.957 E(ANGL)=191.923 | | E(DIHE)=1486.658 E(IMPR)=64.634 E(VDW )=1912.500 E(ELEC)=-20721.021 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=43.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16460.667 grad(E)=0.366 E(BOND)=561.102 E(ANGL)=191.978 | | E(DIHE)=1486.643 E(IMPR)=64.656 E(VDW )=1912.428 E(ELEC)=-20721.198 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=43.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16460.963 grad(E)=0.283 E(BOND)=561.180 E(ANGL)=191.727 | | E(DIHE)=1486.659 E(IMPR)=64.642 E(VDW )=1912.179 E(ELEC)=-20721.102 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=43.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16460.976 grad(E)=0.344 E(BOND)=561.219 E(ANGL)=191.675 | | E(DIHE)=1486.663 E(IMPR)=64.666 E(VDW )=1912.116 E(ELEC)=-20721.076 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=43.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-16461.189 grad(E)=0.487 E(BOND)=561.266 E(ANGL)=191.677 | | E(DIHE)=1486.690 E(IMPR)=64.729 E(VDW )=1911.761 E(ELEC)=-20721.038 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=43.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16461.198 grad(E)=0.400 E(BOND)=561.247 E(ANGL)=191.670 | | E(DIHE)=1486.685 E(IMPR)=64.692 E(VDW )=1911.822 E(ELEC)=-20721.045 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=43.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.033, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.978 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.248 E(NOE)= 3.070 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.877 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.207 E(NOE)= 2.148 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.761 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.281 E(NOE)= 3.950 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.588 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.288 E(NOE)= 4.152 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 4 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 4 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.505 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.175 E(NOE)= 1.535 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.982 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.152 E(NOE)= 1.148 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.154 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.282 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.142 E(NOE)= 1.004 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.638 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.967 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.978 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.248 E(NOE)= 3.070 ========== spectrum 1 restraint 152 ========== set-i-atoms 31 LEU HG set-j-atoms 32 LYS HN R= 4.540 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.190 E(NOE)= 1.812 ========== spectrum 1 restraint 162 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HG R= 4.054 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.494 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.154 E(NOE)= 1.182 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.843 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.173 E(NOE)= 1.503 ========== spectrum 1 restraint 283 ========== set-i-atoms 53 SER HN set-j-atoms 54 GLN HN R= 4.227 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.157 E(NOE)= 1.237 ========== spectrum 1 restraint 284 ========== set-i-atoms 66 TYR HN set-j-atoms 66 TYR HB1 R= 3.464 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.164 E(NOE)= 1.348 ========== spectrum 1 restraint 293 ========== set-i-atoms 51 PRO HA set-j-atoms 52 TYR HN R= 2.875 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.135 E(NOE)= 0.911 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.532 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 369 ========== set-i-atoms 17 ARG HN set-j-atoms 17 ARG HB2 R= 3.852 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.509 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.179 E(NOE)= 1.597 ========== spectrum 1 restraint 405 ========== set-i-atoms 16 HIS HN set-j-atoms 17 ARG HN R= 3.927 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.137 E(NOE)= 0.936 ========== spectrum 1 restraint 427 ========== set-i-atoms 46 GLN HN set-j-atoms 46 GLN HG1 R= 4.209 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 497 ========== set-i-atoms 35 PHE HE1 35 PHE HE2 set-j-atoms 40 HIS HE1 R= 5.586 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.106 E(NOE)= 0.566 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.877 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.207 E(NOE)= 2.148 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.761 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.281 E(NOE)= 3.950 ========== spectrum 1 restraint 530 ========== set-i-atoms 40 HIS HD2 set-j-atoms 44 LEU HD21 44 LEU HD22 44 LEU HD23 R= 4.821 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.588 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.288 E(NOE)= 4.152 ========== spectrum 1 restraint 699 ========== set-i-atoms 35 PHE HB1 35 PHE HB2 set-j-atoms 40 HIS HD2 R= 3.732 NOE= 0.00 (- 0.00/+ 3.62) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.817 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.147 E(NOE)= 1.075 ========== spectrum 1 restraint 785 ========== set-i-atoms 52 TYR HB1 52 TYR HB2 set-j-atoms 53 SER HN R= 3.765 NOE= 0.00 (- 0.00/+ 3.65) Delta= -0.115 E(NOE)= 0.663 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 28 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 28 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 28.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.329642E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.480 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.480224 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.745 1.808 -0.063 0.985 250.000 ( 24 N | 24 CA ) 1.398 1.458 -0.060 0.905 250.000 ( 40 CG | 40 CD2 ) 1.259 1.354 -0.095 2.243 250.000 ( 40 CA | 40 C ) 1.466 1.525 -0.059 0.857 250.000 ( 41 N | 41 CA ) 1.395 1.458 -0.063 0.978 250.000 ( 41 CB | 41 CG ) 1.579 1.520 0.059 0.878 250.000 ( 40 C | 41 N ) 1.266 1.329 -0.063 0.979 250.000 ( 53 N | 53 CA ) 1.404 1.458 -0.054 0.731 250.000 ( 52 C | 53 N ) 1.277 1.329 -0.052 0.684 250.000 ( 68 ZN1 | 34 NE2 ) 1.940 2.000 -0.060 0.915 250.000 ( 68 ZN1 | 40 NE2 ) 1.934 2.000 -0.066 1.079 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 11 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201044E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 11.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CA | 17 CB | 17 HB2 ) 102.986 109.283 -6.297 0.604 50.000 ( 17 HH11| 17 NH1 | 17 HH12) 114.313 120.002 -5.689 0.493 50.000 ( 21 CA | 21 CB | 21 HB2 ) 118.070 109.283 8.787 1.176 50.000 ( 21 HB2 | 21 CB | 21 SG ) 101.801 107.919 -6.117 0.570 50.000 ( 23 HH11| 23 NH1 | 23 HH12) 114.261 120.002 -5.741 0.502 50.000 ( 31 HG | 31 CG | 31 CD1 ) 103.078 108.128 -5.050 0.388 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 132.396 125.838 6.558 0.655 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 118.554 125.838 -7.284 0.808 50.000 ( 35 CA | 35 CB | 35 HB1 ) 103.932 109.283 -5.351 0.436 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.049 108.120 -9.071 1.253 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 115.320 126.403 -11.083 1.871 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 136.363 126.436 9.927 1.501 50.000 ( 41 CB | 41 CA | 41 C ) 117.545 110.109 7.436 4.210 250.000 ( 41 HG1 | 41 CG | 41 HG2 ) 100.247 109.407 -9.160 1.278 50.000 ( 42 CB | 42 CG | 42 HG1 ) 103.042 108.724 -5.682 0.492 50.000 ( 43 HH11| 43 NH1 | 43 HH12) 114.484 120.002 -5.517 0.464 50.000 ( 46 HN | 46 N | 46 CA ) 113.941 119.237 -5.296 0.427 50.000 ( 47 CA | 47 CB | 47 HB1 ) 103.878 109.283 -5.405 0.445 50.000 ( 66 CA | 66 CB | 66 HB1 ) 104.270 109.283 -5.014 0.383 50.000 ( 67 N | 67 CA | 67 HA ) 101.915 108.051 -6.136 0.573 50.000 ( 67 HA | 67 CA | 67 C ) 102.723 108.991 -6.269 0.599 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 117.347 111.000 6.347 3.068 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 100.515 111.000 -10.485 8.372 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 104.989 111.800 -6.811 3.533 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.220 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.21983 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 173.920 180.000 6.080 1.126 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -13.533 -0.024 13.509 16.677 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -6.924 0.005 6.928 4.387 300.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.436 180.000 -5.564 0.943 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 168.851 180.000 11.149 3.786 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -170.508 180.000 -9.492 2.745 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 172.516 180.000 7.484 5.118 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 7 RMS deviation= 1.412 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41241 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 7.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4309 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4309 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 73608 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1920.574 grad(E)=2.434 E(BOND)=39.552 E(ANGL)=150.736 | | E(DIHE)=297.337 E(IMPR)=64.692 E(VDW )=-185.158 E(ELEC)=-2331.464 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=43.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4309 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_15.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= 4309 current= 0 HEAP: maximum use= 2282652 current use= 822672 X-PLOR: total CPU time= 732.6600 s X-PLOR: entry time at 23:05:39 23-Mar-05 X-PLOR: exit time at 23:17:53 23-Mar-05