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 23:05:03 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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_8.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6219.48 COOR>REMARK E-NOE_restraints: 17.8338 COOR>REMARK E-CDIH_restraints: 0.653585 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.120802E-02 COOR>REMARK RMS-CDIH_restraints: 0.482925 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 9 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:23-Mar-05 23:01:53 created by user: COOR>ATOM 1 HA ASP 1 1.437 0.377 -2.030 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.328 0.868 -1.134 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 21:20:30 $ X-PLOR>!$RCSfile: waterrefine8.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 47.053000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.484000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.102000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.234000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.993000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.413000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000) NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1690(MAXA= 36000) NBOND= 1489(MAXB= 36000) NTHETA= 2125(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1087(MAXA= 36000) NBOND= 1087(MAXB= 36000) NTHETA= 1924(MAXT= 36000) NGRP= 85(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1735(MAXA= 36000) NBOND= 1519(MAXB= 36000) NTHETA= 2140(MAXT= 36000) NGRP= 301(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1240(MAXA= 36000) NBOND= 1189(MAXB= 36000) NTHETA= 1975(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1888(MAXA= 36000) NBOND= 1621(MAXB= 36000) NTHETA= 2191(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1294(MAXA= 36000) NBOND= 1225(MAXB= 36000) NTHETA= 1993(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1942(MAXA= 36000) NBOND= 1657(MAXB= 36000) NTHETA= 2209(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1357(MAXA= 36000) NBOND= 1267(MAXB= 36000) NTHETA= 2014(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2005(MAXA= 36000) NBOND= 1699(MAXB= 36000) NTHETA= 2230(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1504(MAXA= 36000) NBOND= 1365(MAXB= 36000) NTHETA= 2063(MAXT= 36000) NGRP= 224(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2152(MAXA= 36000) NBOND= 1797(MAXB= 36000) NTHETA= 2279(MAXT= 36000) NGRP= 440(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1507(MAXA= 36000) NBOND= 1367(MAXB= 36000) NTHETA= 2064(MAXT= 36000) NGRP= 225(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2155(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 2280(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1507(MAXA= 36000) NBOND= 1367(MAXB= 36000) NTHETA= 2064(MAXT= 36000) NGRP= 225(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2155(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 2280(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1507(MAXA= 36000) NBOND= 1367(MAXB= 36000) NTHETA= 2064(MAXT= 36000) NGRP= 225(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2155(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 2280(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1507(MAXA= 36000) NBOND= 1367(MAXB= 36000) NTHETA= 2064(MAXT= 36000) NGRP= 225(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2155(MAXA= 36000) NBOND= 1799(MAXB= 36000) NTHETA= 2280(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1531(MAXA= 36000) NBOND= 1383(MAXB= 36000) NTHETA= 2072(MAXT= 36000) NGRP= 233(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2179(MAXA= 36000) NBOND= 1815(MAXB= 36000) NTHETA= 2288(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1582(MAXA= 36000) NBOND= 1417(MAXB= 36000) NTHETA= 2089(MAXT= 36000) NGRP= 250(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2230(MAXA= 36000) NBOND= 1849(MAXB= 36000) NTHETA= 2305(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1582(MAXA= 36000) NBOND= 1417(MAXB= 36000) NTHETA= 2089(MAXT= 36000) NGRP= 250(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2230(MAXA= 36000) NBOND= 1849(MAXB= 36000) NTHETA= 2305(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 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= 1900(MAXA= 36000) NBOND= 1629(MAXB= 36000) NTHETA= 2195(MAXT= 36000) NGRP= 356(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2548(MAXA= 36000) NBOND= 2061(MAXB= 36000) NTHETA= 2411(MAXT= 36000) NGRP= 572(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2035(MAXA= 36000) NBOND= 1719(MAXB= 36000) NTHETA= 2240(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 2456(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2083(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 2256(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2731(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 2472(MAXT= 36000) NGRP= 633(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2311(MAXA= 36000) NBOND= 1903(MAXB= 36000) NTHETA= 2332(MAXT= 36000) NGRP= 493(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2959(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 2548(MAXT= 36000) NGRP= 709(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2431(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 2372(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3079(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 2588(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2431(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 2372(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3079(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 2588(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2443(MAXA= 36000) NBOND= 1991(MAXB= 36000) NTHETA= 2376(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3091(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 2592(MAXT= 36000) NGRP= 753(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2443(MAXA= 36000) NBOND= 1991(MAXB= 36000) NTHETA= 2376(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3091(MAXA= 36000) NBOND= 2423(MAXB= 36000) NTHETA= 2592(MAXT= 36000) NGRP= 753(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2545(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 2410(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 2626(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2779(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 2488(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3427(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 2704(MAXT= 36000) NGRP= 865(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2229(MAXB= 36000) NTHETA= 2495(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 2711(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3028(MAXA= 36000) NBOND= 2381(MAXB= 36000) NTHETA= 2571(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 2787(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3277(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 2654(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 2870(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3406(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 2697(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4054(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 2913(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3499(MAXA= 36000) NBOND= 2695(MAXB= 36000) NTHETA= 2728(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4147(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 2944(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 2841(MAXB= 36000) NTHETA= 2801(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4366(MAXA= 36000) NBOND= 3273(MAXB= 36000) NTHETA= 3017(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3877(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 2854(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4525(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3877(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 2854(MAXT= 36000) NGRP= 1015(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4525(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3898(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 2861(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3898(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 2861(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3898(MAXA= 36000) NBOND= 2961(MAXB= 36000) NTHETA= 2861(MAXT= 36000) NGRP= 1022(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4546(MAXA= 36000) NBOND= 3393(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 2870(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4573(MAXA= 36000) NBOND= 3411(MAXB= 36000) NTHETA= 3086(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 2870(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4573(MAXA= 36000) NBOND= 3411(MAXB= 36000) NTHETA= 3086(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3970(MAXA= 36000) NBOND= 3009(MAXB= 36000) NTHETA= 2885(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 3101(MAXT= 36000) NGRP= 1262(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4078(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 2921(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4726(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 1298(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4735(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3140(MAXT= 36000) NGRP= 1301(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4090(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 1086(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4738(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 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= 4177(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 2954(MAXT= 36000) NGRP= 1115(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4825(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 1331(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 2954(MAXT= 36000) NGRP= 1115(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4825(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 1331(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 2954(MAXT= 36000) NGRP= 1115(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4825(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 1331(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 2954(MAXT= 36000) NGRP= 1115(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) VECTOR: minimum of selected elements = 1043.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 2954(MAXT= 36000) NGRP= 1115(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1042 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 0 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 0 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 0 atoms have been selected out of 4177 %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 4177 SELRPN: 0 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 0 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 0 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 0 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 2 atoms have been selected out of 4177 %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 4177 SELRPN: 2 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 1 atoms have been selected out of 4177 %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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 3 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 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 4177 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4177 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4177 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4177 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3135 atoms have been selected out of 4177 SELRPN: 3135 atoms have been selected out of 4177 SELRPN: 3135 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4177 SELRPN: 1042 atoms have been selected out of 4177 SELRPN: 1042 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9405 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8950 exclusions, 2702 interactions(1-4) and 6248 GB exclusions NBONDS: found 377034 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-6707.802 grad(E)=32.083 E(BOND)=900.143 E(ANGL)=380.401 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1143.438 E(ELEC)=-9666.696 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-6794.728 grad(E)=31.457 E(BOND)=905.509 E(ANGL)=388.209 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1135.814 E(ELEC)=-9759.171 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-6899.790 grad(E)=31.305 E(BOND)=980.182 E(ANGL)=493.070 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1115.095 E(ELEC)=-10023.048 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7040.996 grad(E)=30.885 E(BOND)=1088.213 E(ANGL)=426.939 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1099.408 E(ELEC)=-10190.468 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7099.518 grad(E)=31.005 E(BOND)=1281.998 E(ANGL)=387.839 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1082.848 E(ELEC)=-10387.115 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7292.047 grad(E)=30.867 E(BOND)=1316.550 E(ANGL)=389.664 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1090.421 E(ELEC)=-10623.593 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7422.422 grad(E)=31.532 E(BOND)=1581.496 E(ANGL)=406.713 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1117.036 E(ELEC)=-11062.579 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-7755.281 grad(E)=32.504 E(BOND)=1453.931 E(ANGL)=452.270 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1172.057 E(ELEC)=-11368.449 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-7755.596 grad(E)=32.620 E(BOND)=1453.709 E(ANGL)=459.011 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1174.693 E(ELEC)=-11377.920 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8076.290 grad(E)=31.997 E(BOND)=1456.032 E(ANGL)=465.689 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1235.659 E(ELEC)=-11768.581 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-8084.274 grad(E)=31.650 E(BOND)=1440.348 E(ANGL)=435.242 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1224.408 E(ELEC)=-11719.183 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8217.979 grad(E)=31.087 E(BOND)=1241.012 E(ANGL)=415.557 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1211.360 E(ELEC)=-11620.819 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-8220.336 grad(E)=30.945 E(BOND)=1257.759 E(ANGL)=406.636 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1212.687 E(ELEC)=-11632.329 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8284.168 grad(E)=30.750 E(BOND)=1178.382 E(ANGL)=390.978 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1208.701 E(ELEC)=-11597.139 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8300.253 grad(E)=30.877 E(BOND)=1133.148 E(ANGL)=394.379 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1205.864 E(ELEC)=-11568.554 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8351.085 grad(E)=31.007 E(BOND)=1077.049 E(ANGL)=464.758 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1190.841 E(ELEC)=-11618.644 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8353.425 grad(E)=30.870 E(BOND)=1084.821 E(ANGL)=443.566 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1193.224 E(ELEC)=-11609.947 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8437.071 grad(E)=30.805 E(BOND)=1039.789 E(ANGL)=438.433 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1183.866 E(ELEC)=-11634.070 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-8517.307 grad(E)=31.180 E(BOND)=1027.839 E(ANGL)=436.664 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1171.601 E(ELEC)=-11688.322 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-8725.036 grad(E)=31.193 E(BOND)=1127.421 E(ANGL)=413.031 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1137.988 E(ELEC)=-11938.387 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-8740.791 grad(E)=31.518 E(BOND)=1193.769 E(ANGL)=429.194 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1131.543 E(ELEC)=-12030.208 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-8710.618 grad(E)=32.376 E(BOND)=1602.456 E(ANGL)=495.390 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1098.753 E(ELEC)=-12442.127 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-8847.106 grad(E)=30.786 E(BOND)=1336.309 E(ANGL)=395.336 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1111.771 E(ELEC)=-12225.433 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-8881.668 grad(E)=30.711 E(BOND)=1280.971 E(ANGL)=392.889 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1109.316 E(ELEC)=-12199.756 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-8907.187 grad(E)=30.857 E(BOND)=1208.177 E(ANGL)=396.919 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1105.210 E(ELEC)=-12152.403 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-8951.048 grad(E)=30.924 E(BOND)=1127.996 E(ANGL)=439.036 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1106.860 E(ELEC)=-12159.851 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-8954.608 grad(E)=30.787 E(BOND)=1141.893 E(ANGL)=420.382 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1106.364 E(ELEC)=-12158.158 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 377320 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9010.532 grad(E)=30.737 E(BOND)=1087.083 E(ANGL)=427.682 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1114.204 E(ELEC)=-12174.411 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0010 ----------------------- | Etotal =-9058.831 grad(E)=31.034 E(BOND)=1023.502 E(ANGL)=458.560 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1134.496 E(ELEC)=-12210.300 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-9197.193 grad(E)=30.930 E(BOND)=1106.451 E(ANGL)=419.881 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1163.872 E(ELEC)=-12422.308 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-9202.369 grad(E)=31.104 E(BOND)=1144.430 E(ANGL)=422.511 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1173.969 E(ELEC)=-12478.191 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-9268.899 grad(E)=31.071 E(BOND)=1307.740 E(ANGL)=417.933 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1209.019 E(ELEC)=-12738.503 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-9286.266 grad(E)=30.789 E(BOND)=1232.609 E(ANGL)=402.962 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1195.511 E(ELEC)=-12652.259 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-9325.433 grad(E)=30.744 E(BOND)=1254.644 E(ANGL)=402.239 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1206.344 E(ELEC)=-12723.571 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-9326.377 grad(E)=30.794 E(BOND)=1261.413 E(ANGL)=405.436 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1208.480 E(ELEC)=-12736.617 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-9379.365 grad(E)=30.765 E(BOND)=1240.682 E(ANGL)=404.229 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1229.009 E(ELEC)=-12788.196 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-9388.775 grad(E)=30.917 E(BOND)=1237.546 E(ANGL)=416.311 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1243.741 E(ELEC)=-12821.284 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 377822 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-9455.515 grad(E)=30.800 E(BOND)=1202.393 E(ANGL)=406.966 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1273.286 E(ELEC)=-12873.071 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-9456.256 grad(E)=30.854 E(BOND)=1201.199 E(ANGL)=409.549 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1277.198 E(ELEC)=-12879.114 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-9510.781 grad(E)=30.814 E(BOND)=1161.278 E(ANGL)=421.483 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1308.592 E(ELEC)=-12937.045 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4177 X-PLOR> vector do (refx=x) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1577 atoms have been selected out of 4177 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4177 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4177 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4177 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4177 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4177 SELRPN: 0 atoms have been selected out of 4177 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12531 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8950 exclusions, 2702 interactions(1-4) and 6248 GB exclusions NBONDS: found 377911 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 =-9510.781 grad(E)=30.814 E(BOND)=1161.278 E(ANGL)=421.483 | | E(DIHE)=489.848 E(IMPR)=26.575 E(VDW )=1308.592 E(ELEC)=-12937.045 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=17.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9541.203 grad(E)=30.040 E(BOND)=1139.696 E(ANGL)=420.011 | | E(DIHE)=489.822 E(IMPR)=26.587 E(VDW )=1301.085 E(ELEC)=-12936.862 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=17.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-9788.229 grad(E)=24.381 E(BOND)=960.458 E(ANGL)=407.043 | | E(DIHE)=489.590 E(IMPR)=22.161 E(VDW )=1249.523 E(ELEC)=-12935.212 | | E(HARM)=0.031 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=17.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10299.200 grad(E)=12.723 E(BOND)=557.817 E(ANGL)=367.590 | | E(DIHE)=488.827 E(IMPR)=22.099 E(VDW )=1176.358 E(ELEC)=-12929.682 | | E(HARM)=0.499 E(CDIH)=0.477 E(NCS )=0.000 E(NOE )=16.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-10470.691 grad(E)=9.943 E(BOND)=443.349 E(ANGL)=333.901 | | E(DIHE)=488.094 E(IMPR)=22.580 E(VDW )=1147.567 E(ELEC)=-12924.156 | | E(HARM)=1.498 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=16.090 | | 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= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-10638.936 grad(E)=5.929 E(BOND)=329.164 E(ANGL)=321.782 | | E(DIHE)=487.094 E(IMPR)=22.661 E(VDW )=1117.487 E(ELEC)=-12933.737 | | E(HARM)=1.652 E(CDIH)=0.317 E(NCS )=0.000 E(NOE )=14.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-10690.649 grad(E)=7.675 E(BOND)=317.324 E(ANGL)=318.219 | | E(DIHE)=486.160 E(IMPR)=22.811 E(VDW )=1091.593 E(ELEC)=-12942.730 | | E(HARM)=2.325 E(CDIH)=0.292 E(NCS )=0.000 E(NOE )=13.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-10820.712 grad(E)=6.851 E(BOND)=317.855 E(ANGL)=264.106 | | E(DIHE)=484.819 E(IMPR)=38.347 E(VDW )=1040.023 E(ELEC)=-12980.934 | | E(HARM)=3.997 E(CDIH)=0.354 E(NCS )=0.000 E(NOE )=10.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-10834.270 grad(E)=8.924 E(BOND)=364.832 E(ANGL)=248.650 | | E(DIHE)=484.059 E(IMPR)=43.300 E(VDW )=1013.076 E(ELEC)=-13003.703 | | E(HARM)=5.755 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=9.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 377935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10836.555 grad(E)=8.341 E(BOND)=355.965 E(ANGL)=189.057 | | E(DIHE)=481.193 E(IMPR)=211.517 E(VDW )=945.269 E(ELEC)=-13038.423 | | E(HARM)=11.829 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-10835.429 grad(E)=6.896 E(BOND)=327.407 E(ANGL)=210.900 | | E(DIHE)=482.606 E(IMPR)=171.044 E(VDW )=977.082 E(ELEC)=-13021.138 | | E(HARM)=8.383 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=7.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10984.663 grad(E)=5.079 E(BOND)=329.583 E(ANGL)=201.755 | | E(DIHE)=477.000 E(IMPR)=189.786 E(VDW )=875.710 E(ELEC)=-13086.684 | | E(HARM)=23.441 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10984.697 grad(E)=5.131 E(BOND)=330.613 E(ANGL)=202.427 | | E(DIHE)=476.939 E(IMPR)=189.558 E(VDW )=874.802 E(ELEC)=-13087.419 | | E(HARM)=23.664 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=4.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-11072.323 grad(E)=4.084 E(BOND)=305.269 E(ANGL)=193.495 | | E(DIHE)=475.688 E(IMPR)=164.576 E(VDW )=859.996 E(ELEC)=-13103.598 | | E(HARM)=27.734 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=3.919 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11091.353 grad(E)=6.063 E(BOND)=319.920 E(ANGL)=193.453 | | E(DIHE)=474.809 E(IMPR)=149.862 E(VDW )=850.158 E(ELEC)=-13115.273 | | E(HARM)=31.297 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-11199.690 grad(E)=4.247 E(BOND)=301.455 E(ANGL)=180.689 | | E(DIHE)=472.405 E(IMPR)=118.509 E(VDW )=826.094 E(ELEC)=-13145.352 | | E(HARM)=41.909 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=4.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11199.704 grad(E)=4.198 E(BOND)=300.807 E(ANGL)=180.609 | | E(DIHE)=472.432 E(IMPR)=118.752 E(VDW )=826.344 E(ELEC)=-13145.011 | | E(HARM)=41.766 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11252.761 grad(E)=3.598 E(BOND)=290.846 E(ANGL)=166.336 | | E(DIHE)=472.176 E(IMPR)=106.319 E(VDW )=820.494 E(ELEC)=-13158.146 | | E(HARM)=44.263 E(CDIH)=0.250 E(NCS )=0.000 E(NOE )=4.703 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11253.149 grad(E)=3.885 E(BOND)=293.288 E(ANGL)=165.907 | | E(DIHE)=472.153 E(IMPR)=105.341 E(VDW )=819.988 E(ELEC)=-13159.369 | | E(HARM)=44.549 E(CDIH)=0.245 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11305.944 grad(E)=3.173 E(BOND)=288.857 E(ANGL)=161.566 | | E(DIHE)=472.067 E(IMPR)=96.768 E(VDW )=813.593 E(ELEC)=-13191.967 | | E(HARM)=47.886 E(CDIH)=0.169 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11306.712 grad(E)=3.574 E(BOND)=293.047 E(ANGL)=162.251 | | E(DIHE)=472.057 E(IMPR)=95.756 E(VDW )=812.813 E(ELEC)=-13196.406 | | E(HARM)=48.429 E(CDIH)=0.162 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11358.018 grad(E)=3.258 E(BOND)=297.036 E(ANGL)=165.853 | | E(DIHE)=471.587 E(IMPR)=92.363 E(VDW )=802.044 E(ELEC)=-13248.509 | | E(HARM)=56.037 E(CDIH)=0.181 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-11358.516 grad(E)=3.605 E(BOND)=301.205 E(ANGL)=167.297 | | E(DIHE)=471.537 E(IMPR)=92.070 E(VDW )=800.973 E(ELEC)=-13254.182 | | E(HARM)=56.971 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 378026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11411.866 grad(E)=3.402 E(BOND)=305.810 E(ANGL)=168.689 | | E(DIHE)=470.504 E(IMPR)=91.188 E(VDW )=791.127 E(ELEC)=-13314.955 | | E(HARM)=69.281 E(CDIH)=0.321 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11411.933 grad(E)=3.530 E(BOND)=307.427 E(ANGL)=169.037 | | E(DIHE)=470.464 E(IMPR)=91.186 E(VDW )=790.815 E(ELEC)=-13317.172 | | E(HARM)=69.782 E(CDIH)=0.327 E(NCS )=0.000 E(NOE )=6.201 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11467.353 grad(E)=3.706 E(BOND)=311.969 E(ANGL)=165.384 | | E(DIHE)=468.406 E(IMPR)=92.988 E(VDW )=784.623 E(ELEC)=-13383.315 | | E(HARM)=84.922 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=7.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-11467.949 grad(E)=4.108 E(BOND)=316.617 E(ANGL)=166.159 | | E(DIHE)=468.167 E(IMPR)=93.266 E(VDW )=784.077 E(ELEC)=-13390.916 | | E(HARM)=86.851 E(CDIH)=0.378 E(NCS )=0.000 E(NOE )=7.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11524.446 grad(E)=3.651 E(BOND)=313.884 E(ANGL)=167.056 | | E(DIHE)=465.551 E(IMPR)=95.554 E(VDW )=776.503 E(ELEC)=-13459.247 | | E(HARM)=107.489 E(CDIH)=0.295 E(NCS )=0.000 E(NOE )=8.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11524.448 grad(E)=3.628 E(BOND)=313.650 E(ANGL)=166.971 | | E(DIHE)=465.566 E(IMPR)=95.537 E(VDW )=776.540 E(ELEC)=-13458.816 | | E(HARM)=107.346 E(CDIH)=0.295 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11564.541 grad(E)=3.021 E(BOND)=305.362 E(ANGL)=168.239 | | E(DIHE)=463.975 E(IMPR)=94.457 E(VDW )=773.129 E(ELEC)=-13501.326 | | E(HARM)=122.099 E(CDIH)=0.138 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11564.757 grad(E)=2.808 E(BOND)=303.590 E(ANGL)=167.710 | | E(DIHE)=464.075 E(IMPR)=94.508 E(VDW )=773.304 E(ELEC)=-13498.424 | | E(HARM)=121.022 E(CDIH)=0.145 E(NCS )=0.000 E(NOE )=9.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11590.798 grad(E)=2.639 E(BOND)=299.587 E(ANGL)=166.546 | | E(DIHE)=463.730 E(IMPR)=90.566 E(VDW )=776.489 E(ELEC)=-13523.758 | | E(HARM)=126.282 E(CDIH)=0.064 E(NCS )=0.000 E(NOE )=9.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11591.170 grad(E)=2.949 E(BOND)=301.551 E(ANGL)=166.878 | | E(DIHE)=463.686 E(IMPR)=90.072 E(VDW )=776.956 E(ELEC)=-13527.167 | | E(HARM)=127.042 E(CDIH)=0.058 E(NCS )=0.000 E(NOE )=9.755 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-11626.123 grad(E)=2.456 E(BOND)=292.963 E(ANGL)=161.734 | | E(DIHE)=463.389 E(IMPR)=86.876 E(VDW )=781.525 E(ELEC)=-13554.816 | | E(HARM)=132.341 E(CDIH)=0.063 E(NCS )=0.000 E(NOE )=9.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-11630.180 grad(E)=3.347 E(BOND)=297.975 E(ANGL)=161.671 | | E(DIHE)=463.259 E(IMPR)=85.858 E(VDW )=783.928 E(ELEC)=-13567.995 | | E(HARM)=135.198 E(CDIH)=0.071 E(NCS )=0.000 E(NOE )=9.855 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11671.912 grad(E)=2.932 E(BOND)=289.514 E(ANGL)=159.192 | | E(DIHE)=462.137 E(IMPR)=84.925 E(VDW )=791.134 E(ELEC)=-13613.783 | | E(HARM)=145.292 E(CDIH)=0.108 E(NCS )=0.000 E(NOE )=9.569 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11672.161 grad(E)=3.169 E(BOND)=291.063 E(ANGL)=159.664 | | E(DIHE)=462.047 E(IMPR)=84.968 E(VDW )=791.804 E(ELEC)=-13617.620 | | E(HARM)=146.236 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=9.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11702.219 grad(E)=3.260 E(BOND)=300.854 E(ANGL)=166.876 | | E(DIHE)=460.626 E(IMPR)=84.856 E(VDW )=801.350 E(ELEC)=-13683.270 | | E(HARM)=157.121 E(CDIH)=0.153 E(NCS )=0.000 E(NOE )=9.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-11703.375 grad(E)=2.691 E(BOND)=294.732 E(ANGL)=164.646 | | E(DIHE)=460.854 E(IMPR)=84.738 E(VDW )=799.700 E(ELEC)=-13672.629 | | E(HARM)=155.202 E(CDIH)=0.143 E(NCS )=0.000 E(NOE )=9.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11730.098 grad(E)=2.309 E(BOND)=303.609 E(ANGL)=168.046 | | E(DIHE)=460.041 E(IMPR)=84.636 E(VDW )=804.375 E(ELEC)=-13722.553 | | E(HARM)=162.585 E(CDIH)=0.156 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 12531 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11892.683 grad(E)=2.402 E(BOND)=303.609 E(ANGL)=168.046 | | E(DIHE)=460.041 E(IMPR)=84.636 E(VDW )=804.375 E(ELEC)=-13722.553 | | E(HARM)=0.000 E(CDIH)=0.156 E(NCS )=0.000 E(NOE )=9.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11900.949 grad(E)=1.739 E(BOND)=298.580 E(ANGL)=165.711 | | E(DIHE)=459.996 E(IMPR)=84.573 E(VDW )=803.916 E(ELEC)=-13722.815 | | E(HARM)=0.009 E(CDIH)=0.143 E(NCS )=0.000 E(NOE )=8.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11907.102 grad(E)=2.161 E(BOND)=297.318 E(ANGL)=162.373 | | E(DIHE)=459.914 E(IMPR)=84.508 E(VDW )=803.080 E(ELEC)=-13723.305 | | E(HARM)=0.075 E(CDIH)=0.121 E(NCS )=0.000 E(NOE )=8.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-11924.838 grad(E)=1.734 E(BOND)=295.218 E(ANGL)=157.991 | | E(DIHE)=459.728 E(IMPR)=84.336 E(VDW )=801.043 E(ELEC)=-13732.118 | | E(HARM)=0.256 E(CDIH)=0.112 E(NCS )=0.000 E(NOE )=8.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11931.319 grad(E)=2.741 E(BOND)=301.771 E(ANGL)=156.188 | | E(DIHE)=459.542 E(IMPR)=84.539 E(VDW )=799.046 E(ELEC)=-13741.595 | | E(HARM)=0.651 E(CDIH)=0.126 E(NCS )=0.000 E(NOE )=8.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11958.653 grad(E)=2.307 E(BOND)=300.835 E(ANGL)=157.499 | | E(DIHE)=459.042 E(IMPR)=86.816 E(VDW )=795.686 E(ELEC)=-13768.907 | | E(HARM)=2.075 E(CDIH)=0.114 E(NCS )=0.000 E(NOE )=8.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-11959.053 grad(E)=2.586 E(BOND)=302.703 E(ANGL)=158.673 | | E(DIHE)=458.979 E(IMPR)=87.296 E(VDW )=795.299 E(ELEC)=-13772.641 | | E(HARM)=2.349 E(CDIH)=0.116 E(NCS )=0.000 E(NOE )=8.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11979.674 grad(E)=2.608 E(BOND)=301.981 E(ANGL)=166.812 | | E(DIHE)=458.305 E(IMPR)=90.592 E(VDW )=792.337 E(ELEC)=-13802.828 | | E(HARM)=4.862 E(CDIH)=0.211 E(NCS )=0.000 E(NOE )=8.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11980.241 grad(E)=2.215 E(BOND)=299.572 E(ANGL)=165.020 | | E(DIHE)=458.397 E(IMPR)=89.983 E(VDW )=792.689 E(ELEC)=-13798.582 | | E(HARM)=4.435 E(CDIH)=0.183 E(NCS )=0.000 E(NOE )=8.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11999.474 grad(E)=1.829 E(BOND)=300.813 E(ANGL)=168.393 | | E(DIHE)=458.005 E(IMPR)=92.638 E(VDW )=791.975 E(ELEC)=-13825.867 | | E(HARM)=6.361 E(CDIH)=0.189 E(NCS )=0.000 E(NOE )=8.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-12000.659 grad(E)=2.308 E(BOND)=304.956 E(ANGL)=170.329 | | E(DIHE)=457.884 E(IMPR)=93.550 E(VDW )=791.844 E(ELEC)=-13834.535 | | E(HARM)=7.085 E(CDIH)=0.210 E(NCS )=0.000 E(NOE )=8.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12023.251 grad(E)=2.412 E(BOND)=310.569 E(ANGL)=175.061 | | E(DIHE)=457.458 E(IMPR)=95.197 E(VDW )=793.015 E(ELEC)=-13873.509 | | E(HARM)=10.646 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=8.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12023.503 grad(E)=2.684 E(BOND)=313.053 E(ANGL)=176.053 | | E(DIHE)=457.409 E(IMPR)=95.407 E(VDW )=793.201 E(ELEC)=-13878.100 | | E(HARM)=11.138 E(CDIH)=0.239 E(NCS )=0.000 E(NOE )=8.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12051.152 grad(E)=2.080 E(BOND)=312.059 E(ANGL)=182.660 | | E(DIHE)=457.002 E(IMPR)=96.142 E(VDW )=795.810 E(ELEC)=-13919.868 | | E(HARM)=16.580 E(CDIH)=0.222 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12052.454 grad(E)=2.540 E(BOND)=316.167 E(ANGL)=185.816 | | E(DIHE)=456.897 E(IMPR)=96.382 E(VDW )=796.666 E(ELEC)=-13931.220 | | E(HARM)=18.315 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=8.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 378479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12079.350 grad(E)=2.805 E(BOND)=319.406 E(ANGL)=191.437 | | E(DIHE)=456.164 E(IMPR)=96.300 E(VDW )=801.390 E(ELEC)=-13978.645 | | E(HARM)=26.207 E(CDIH)=0.162 E(NCS )=0.000 E(NOE )=8.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12079.405 grad(E)=2.933 E(BOND)=320.430 E(ANGL)=191.982 | | E(DIHE)=456.130 E(IMPR)=96.303 E(VDW )=801.640 E(ELEC)=-13980.911 | | E(HARM)=26.631 E(CDIH)=0.161 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12112.855 grad(E)=2.399 E(BOND)=315.687 E(ANGL)=195.149 | | E(DIHE)=455.190 E(IMPR)=95.462 E(VDW )=807.937 E(ELEC)=-14027.382 | | E(HARM)=36.468 E(CDIH)=0.212 E(NCS )=0.000 E(NOE )=8.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-12114.872 grad(E)=2.975 E(BOND)=320.157 E(ANGL)=197.974 | | E(DIHE)=454.901 E(IMPR)=95.311 E(VDW )=810.164 E(ELEC)=-14042.182 | | E(HARM)=40.015 E(CDIH)=0.286 E(NCS )=0.000 E(NOE )=8.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-12152.790 grad(E)=3.222 E(BOND)=316.876 E(ANGL)=195.094 | | E(DIHE)=453.889 E(IMPR)=94.429 E(VDW )=823.114 E(ELEC)=-14101.133 | | E(HARM)=55.450 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12152.974 grad(E)=3.449 E(BOND)=318.606 E(ANGL)=195.306 | | E(DIHE)=453.816 E(IMPR)=94.412 E(VDW )=824.182 E(ELEC)=-14105.615 | | E(HARM)=56.753 E(CDIH)=0.326 E(NCS )=0.000 E(NOE )=9.240 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12193.143 grad(E)=3.019 E(BOND)=320.822 E(ANGL)=191.914 | | E(DIHE)=452.957 E(IMPR)=94.814 E(VDW )=841.810 E(ELEC)=-14182.633 | | E(HARM)=76.556 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=10.244 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12193.231 grad(E)=3.157 E(BOND)=322.288 E(ANGL)=192.062 | | E(DIHE)=452.917 E(IMPR)=94.871 E(VDW )=842.774 E(ELEC)=-14186.468 | | E(HARM)=77.637 E(CDIH)=0.379 E(NCS )=0.000 E(NOE )=10.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-12233.291 grad(E)=2.552 E(BOND)=320.741 E(ANGL)=184.361 | | E(DIHE)=452.594 E(IMPR)=96.636 E(VDW )=859.427 E(ELEC)=-14254.874 | | E(HARM)=96.707 E(CDIH)=0.235 E(NCS )=0.000 E(NOE )=10.881 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-12235.062 grad(E)=3.089 E(BOND)=326.159 E(ANGL)=184.137 | | E(DIHE)=452.525 E(IMPR)=97.232 E(VDW )=864.161 E(ELEC)=-14272.770 | | E(HARM)=102.139 E(CDIH)=0.273 E(NCS )=0.000 E(NOE )=11.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12263.539 grad(E)=3.592 E(BOND)=333.226 E(ANGL)=182.491 | | E(DIHE)=451.937 E(IMPR)=98.559 E(VDW )=881.907 E(ELEC)=-14351.648 | | E(HARM)=127.728 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=11.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12266.201 grad(E)=2.688 E(BOND)=325.023 E(ANGL)=181.037 | | E(DIHE)=452.062 E(IMPR)=98.175 E(VDW )=877.713 E(ELEC)=-14333.699 | | E(HARM)=121.569 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=11.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12289.270 grad(E)=2.448 E(BOND)=328.840 E(ANGL)=183.001 | | E(DIHE)=451.753 E(IMPR)=97.876 E(VDW )=884.633 E(ELEC)=-14383.684 | | E(HARM)=136.560 E(CDIH)=0.295 E(NCS )=0.000 E(NOE )=11.456 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12289.286 grad(E)=2.383 E(BOND)=328.276 E(ANGL)=182.844 | | E(DIHE)=451.761 E(IMPR)=97.879 E(VDW )=884.432 E(ELEC)=-14382.382 | | E(HARM)=136.153 E(CDIH)=0.298 E(NCS )=0.000 E(NOE )=11.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12310.868 grad(E)=1.984 E(BOND)=326.109 E(ANGL)=184.298 | | E(DIHE)=451.619 E(IMPR)=95.163 E(VDW )=889.498 E(ELEC)=-14416.656 | | E(HARM)=147.520 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=11.303 | | E(COUP)=0.000 E(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 =-12311.638 grad(E)=2.383 E(BOND)=328.477 E(ANGL)=185.522 | | E(DIHE)=451.589 E(IMPR)=94.618 E(VDW )=890.824 E(ELEC)=-14424.510 | | E(HARM)=150.239 E(CDIH)=0.316 E(NCS )=0.000 E(NOE )=11.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12331.216 grad(E)=2.432 E(BOND)=325.322 E(ANGL)=191.284 | | E(DIHE)=451.108 E(IMPR)=91.190 E(VDW )=898.208 E(ELEC)=-14464.508 | | E(HARM)=164.739 E(CDIH)=0.336 E(NCS )=0.000 E(NOE )=11.106 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-12331.539 grad(E)=2.143 E(BOND)=323.877 E(ANGL)=190.123 | | E(DIHE)=451.161 E(IMPR)=91.507 E(VDW )=897.304 E(ELEC)=-14459.969 | | E(HARM)=163.027 E(CDIH)=0.314 E(NCS )=0.000 E(NOE )=11.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12345.231 grad(E)=2.032 E(BOND)=323.039 E(ANGL)=193.868 | | E(DIHE)=450.574 E(IMPR)=89.518 E(VDW )=903.326 E(ELEC)=-14490.253 | | E(HARM)=173.427 E(CDIH)=0.341 E(NCS )=0.000 E(NOE )=10.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12345.524 grad(E)=1.762 E(BOND)=321.539 E(ANGL)=193.108 | | E(DIHE)=450.647 E(IMPR)=89.724 E(VDW )=902.535 E(ELEC)=-14486.416 | | E(HARM)=172.067 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=10.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12357.963 grad(E)=1.581 E(BOND)=320.581 E(ANGL)=193.771 | | E(DIHE)=450.267 E(IMPR)=88.911 E(VDW )=904.816 E(ELEC)=-14504.823 | | E(HARM)=177.632 E(CDIH)=0.257 E(NCS )=0.000 E(NOE )=10.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-12359.439 grad(E)=2.172 E(BOND)=323.596 E(ANGL)=194.862 | | E(DIHE)=450.087 E(IMPR)=88.589 E(VDW )=905.979 E(ELEC)=-14513.762 | | E(HARM)=180.439 E(CDIH)=0.273 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12376.606 grad(E)=1.743 E(BOND)=324.356 E(ANGL)=198.074 | | E(DIHE)=449.448 E(IMPR)=87.896 E(VDW )=908.007 E(ELEC)=-14543.195 | | E(HARM)=188.344 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=10.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-12377.584 grad(E)=2.164 E(BOND)=327.551 E(ANGL)=199.952 | | E(DIHE)=449.259 E(IMPR)=87.752 E(VDW )=908.702 E(ELEC)=-14552.143 | | E(HARM)=190.873 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=9.964 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12396.264 grad(E)=2.003 E(BOND)=332.280 E(ANGL)=203.061 | | E(DIHE)=448.828 E(IMPR)=87.336 E(VDW )=911.285 E(ELEC)=-14589.862 | | E(HARM)=200.783 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=9.677 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4177 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4177 atoms have been selected out of 4177 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4177 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93436 -7.65749 3.04647 velocity [A/ps] : -0.01355 0.00006 -0.00842 ang. mom. [amu A/ps] : -10902.07612 -941.50660 -94073.48991 kin. ener. [Kcal/mol] : 0.06349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93436 -7.65749 3.04647 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)=-11386.390 E(kin)=1210.657 temperature=97.236 | | Etotal =-12597.047 grad(E)=2.092 E(BOND)=332.280 E(ANGL)=203.061 | | E(DIHE)=448.828 E(IMPR)=87.336 E(VDW )=911.285 E(ELEC)=-14589.862 | | E(HARM)=0.000 E(CDIH)=0.347 E(NCS )=0.000 E(NOE )=9.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 379345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10230.732 E(kin)=1091.900 temperature=87.698 | | Etotal =-11322.632 grad(E)=16.190 E(BOND)=689.240 E(ANGL)=414.140 | | E(DIHE)=446.189 E(IMPR)=92.875 E(VDW )=906.780 E(ELEC)=-14309.525 | | E(HARM)=425.086 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=11.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10665.109 E(kin)=1059.561 temperature=85.100 | | Etotal =-11724.670 grad(E)=13.058 E(BOND)=549.783 E(ANGL)=351.640 | | E(DIHE)=446.668 E(IMPR)=90.400 E(VDW )=946.848 E(ELEC)=-14440.193 | | E(HARM)=317.069 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=12.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=366.759 E(kin)=130.995 temperature=10.521 | | Etotal =301.346 grad(E)=2.466 E(BOND)=70.907 E(ANGL)=59.257 | | E(DIHE)=0.807 E(IMPR)=2.606 E(VDW )=23.385 E(ELEC)=87.444 | | E(HARM)=143.932 E(CDIH)=0.278 E(NCS )=0.000 E(NOE )=1.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 380048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10398.142 E(kin)=1239.326 temperature=99.538 | | Etotal =-11637.468 grad(E)=15.207 E(BOND)=536.381 E(ANGL)=411.838 | | E(DIHE)=446.924 E(IMPR)=102.185 E(VDW )=1007.467 E(ELEC)=-14558.080 | | E(HARM)=397.266 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=16.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10291.664 E(kin)=1278.469 temperature=102.682 | | Etotal =-11570.133 grad(E)=14.221 E(BOND)=575.715 E(ANGL)=390.714 | | E(DIHE)=445.456 E(IMPR)=96.284 E(VDW )=919.561 E(ELEC)=-14443.509 | | E(HARM)=430.579 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=14.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.847 E(kin)=96.573 temperature=7.756 | | Etotal =114.020 grad(E)=1.841 E(BOND)=64.241 E(ANGL)=50.220 | | E(DIHE)=0.924 E(IMPR)=5.097 E(VDW )=37.486 E(ELEC)=83.336 | | E(HARM)=21.312 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=1.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10478.386 E(kin)=1169.015 temperature=93.891 | | Etotal =-11647.401 grad(E)=13.639 E(BOND)=562.749 E(ANGL)=371.177 | | E(DIHE)=446.062 E(IMPR)=93.342 E(VDW )=933.205 E(ELEC)=-14441.851 | | E(HARM)=373.824 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=13.311 | | 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)=322.543 E(kin)=158.818 temperature=12.756 | | Etotal =240.573 grad(E)=2.252 E(BOND)=68.887 E(ANGL)=58.296 | | E(DIHE)=1.058 E(IMPR)=5.004 E(VDW )=34.091 E(ELEC)=85.431 | | E(HARM)=117.501 E(CDIH)=0.350 E(NCS )=0.000 E(NOE )=1.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10388.284 E(kin)=1318.486 temperature=105.896 | | Etotal =-11706.770 grad(E)=12.893 E(BOND)=546.005 E(ANGL)=343.435 | | E(DIHE)=456.750 E(IMPR)=106.065 E(VDW )=909.000 E(ELEC)=-14457.220 | | E(HARM)=375.811 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=12.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10383.834 E(kin)=1245.841 temperature=100.062 | | Etotal =-11629.674 grad(E)=13.894 E(BOND)=567.851 E(ANGL)=380.809 | | E(DIHE)=452.311 E(IMPR)=104.125 E(VDW )=957.447 E(ELEC)=-14486.768 | | E(HARM)=378.335 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=15.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.329 E(kin)=77.994 temperature=6.264 | | Etotal =74.758 grad(E)=1.395 E(BOND)=59.480 E(ANGL)=35.203 | | E(DIHE)=4.045 E(IMPR)=1.278 E(VDW )=37.069 E(ELEC)=45.041 | | E(HARM)=7.867 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=1.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10446.869 E(kin)=1194.624 temperature=95.948 | | Etotal =-11641.492 grad(E)=13.724 E(BOND)=564.450 E(ANGL)=374.387 | | E(DIHE)=448.145 E(IMPR)=96.936 E(VDW )=941.285 E(ELEC)=-14456.823 | | E(HARM)=375.328 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=13.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=267.212 E(kin)=141.967 temperature=11.402 | | Etotal =201.287 grad(E)=2.011 E(BOND)=65.945 E(ANGL)=51.955 | | E(DIHE)=3.857 E(IMPR)=6.564 E(VDW )=36.925 E(ELEC)=77.396 | | E(HARM)=96.070 E(CDIH)=0.459 E(NCS )=0.000 E(NOE )=2.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 379580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10472.804 E(kin)=1188.344 temperature=95.444 | | Etotal =-11661.148 grad(E)=14.154 E(BOND)=573.600 E(ANGL)=386.184 | | E(DIHE)=458.275 E(IMPR)=89.263 E(VDW )=948.880 E(ELEC)=-14511.079 | | E(HARM)=380.130 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=13.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10444.309 E(kin)=1257.468 temperature=100.995 | | Etotal =-11701.777 grad(E)=13.765 E(BOND)=551.102 E(ANGL)=374.219 | | E(DIHE)=456.562 E(IMPR)=97.951 E(VDW )=918.828 E(ELEC)=-14493.595 | | E(HARM)=379.588 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=12.756 | | 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)=19.704 E(kin)=55.615 temperature=4.467 | | Etotal =52.084 grad(E)=0.846 E(BOND)=41.644 E(ANGL)=20.946 | | E(DIHE)=0.851 E(IMPR)=5.114 E(VDW )=15.118 E(ELEC)=25.083 | | E(HARM)=5.905 E(CDIH)=0.324 E(NCS )=0.000 E(NOE )=0.950 | | 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)=-10446.229 E(kin)=1210.335 temperature=97.210 | | Etotal =-11656.564 grad(E)=13.735 E(BOND)=561.113 E(ANGL)=374.345 | | E(DIHE)=450.249 E(IMPR)=97.190 E(VDW )=935.671 E(ELEC)=-14466.016 | | E(HARM)=376.393 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=13.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.624 E(kin)=128.957 temperature=10.357 | | Etotal =178.176 grad(E)=1.792 E(BOND)=61.061 E(ANGL)=46.197 | | E(DIHE)=4.962 E(IMPR)=6.248 E(VDW )=34.268 E(ELEC)=70.025 | | E(HARM)=83.272 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=1.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.94174 -7.65672 3.05091 velocity [A/ps] : -0.00993 0.00372 -0.01668 ang. mom. [amu A/ps] : -23968.03173 -58416.68604 48635.20180 kin. ener. [Kcal/mol] : 0.09750 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: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4177 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.94174 -7.65672 3.05091 velocity [A/ps] : -0.02291 0.05401 -0.00379 ang. mom. [amu A/ps] : 57400.19578 67042.83388 -25181.24868 kin. ener. [Kcal/mol] : 0.86260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.94174 -7.65672 3.05091 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)=-9525.245 E(kin)=2516.032 temperature=202.079 | | Etotal =-12041.278 grad(E)=13.871 E(BOND)=573.600 E(ANGL)=386.184 | | E(DIHE)=458.275 E(IMPR)=89.263 E(VDW )=948.880 E(ELEC)=-14511.079 | | E(HARM)=0.000 E(CDIH)=0.225 E(NCS )=0.000 E(NOE )=13.373 | | 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 380277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7856.992 E(kin)=2301.867 temperature=184.878 | | Etotal =-10158.859 grad(E)=23.730 E(BOND)=1050.325 E(ANGL)=705.992 | | E(DIHE)=457.263 E(IMPR)=110.205 E(VDW )=902.097 E(ELEC)=-14181.482 | | E(HARM)=777.906 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=16.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8534.603 E(kin)=2217.494 temperature=178.101 | | Etotal =-10752.097 grad(E)=20.760 E(BOND)=885.604 E(ANGL)=599.718 | | E(DIHE)=455.188 E(IMPR)=97.762 E(VDW )=964.272 E(ELEC)=-14382.628 | | E(HARM)=611.239 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=14.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=546.225 E(kin)=157.713 temperature=12.667 | | Etotal =471.390 grad(E)=2.062 E(BOND)=92.544 E(ANGL)=77.400 | | E(DIHE)=1.584 E(IMPR)=6.939 E(VDW )=42.703 E(ELEC)=120.114 | | E(HARM)=271.384 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=1.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 380352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7956.222 E(kin)=2477.674 temperature=198.998 | | Etotal =-10433.896 grad(E)=23.280 E(BOND)=966.164 E(ANGL)=684.964 | | E(DIHE)=453.529 E(IMPR)=99.235 E(VDW )=1050.292 E(ELEC)=-14413.167 | | E(HARM)=700.811 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=20.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7879.192 E(kin)=2512.219 temperature=201.773 | | Etotal =-10391.411 grad(E)=22.295 E(BOND)=965.548 E(ANGL)=655.598 | | E(DIHE)=454.349 E(IMPR)=105.269 E(VDW )=964.930 E(ELEC)=-14275.017 | | E(HARM)=718.064 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=17.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.847 E(kin)=96.704 temperature=7.767 | | Etotal =104.096 grad(E)=1.339 E(BOND)=70.708 E(ANGL)=60.900 | | E(DIHE)=1.655 E(IMPR)=2.603 E(VDW )=48.900 E(ELEC)=75.366 | | E(HARM)=15.550 E(CDIH)=0.781 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8206.897 E(kin)=2364.857 temperature=189.937 | | Etotal =-10571.754 grad(E)=21.528 E(BOND)=925.576 E(ANGL)=627.658 | | E(DIHE)=454.769 E(IMPR)=101.516 E(VDW )=964.601 E(ELEC)=-14328.822 | | E(HARM)=664.651 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=16.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=507.199 E(kin)=197.049 temperature=15.826 | | Etotal =386.065 grad(E)=1.900 E(BOND)=91.541 E(ANGL)=75.036 | | E(DIHE)=1.673 E(IMPR)=6.446 E(VDW )=45.907 E(ELEC)=113.792 | | E(HARM)=199.495 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=2.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7942.295 E(kin)=2528.267 temperature=203.061 | | Etotal =-10470.562 grad(E)=21.511 E(BOND)=977.040 E(ANGL)=614.220 | | E(DIHE)=461.019 E(IMPR)=91.842 E(VDW )=936.539 E(ELEC)=-14311.665 | | E(HARM)=744.799 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=13.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7961.868 E(kin)=2487.847 temperature=199.815 | | Etotal =-10449.716 grad(E)=22.062 E(BOND)=953.290 E(ANGL)=637.593 | | E(DIHE)=455.328 E(IMPR)=92.364 E(VDW )=967.490 E(ELEC)=-14263.932 | | E(HARM)=686.698 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=19.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.276 E(kin)=75.807 temperature=6.089 | | Etotal =74.873 grad(E)=1.039 E(BOND)=61.301 E(ANGL)=42.582 | | E(DIHE)=3.153 E(IMPR)=2.840 E(VDW )=48.626 E(ELEC)=63.704 | | E(HARM)=33.771 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8125.221 E(kin)=2405.853 temperature=193.230 | | Etotal =-10531.074 grad(E)=21.706 E(BOND)=934.814 E(ANGL)=630.969 | | E(DIHE)=454.955 E(IMPR)=98.465 E(VDW )=965.564 E(ELEC)=-14307.192 | | E(HARM)=672.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=17.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=430.001 E(kin)=176.529 temperature=14.178 | | Etotal =323.330 grad(E)=1.683 E(BOND)=83.724 E(ANGL)=66.181 | | E(DIHE)=2.291 E(IMPR)=7.000 E(VDW )=46.851 E(ELEC)=104.503 | | E(HARM)=164.379 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=3.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 379929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8066.124 E(kin)=2531.372 temperature=203.311 | | Etotal =-10597.496 grad(E)=21.227 E(BOND)=916.978 E(ANGL)=629.978 | | E(DIHE)=456.307 E(IMPR)=92.339 E(VDW )=988.544 E(ELEC)=-14371.469 | | E(HARM)=671.748 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=15.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7991.936 E(kin)=2511.869 temperature=201.744 | | Etotal =-10503.805 grad(E)=21.988 E(BOND)=950.694 E(ANGL)=637.727 | | E(DIHE)=459.431 E(IMPR)=96.081 E(VDW )=956.238 E(ELEC)=-14323.637 | | E(HARM)=701.891 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=16.140 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.254 E(kin)=58.195 temperature=4.674 | | Etotal =67.961 grad(E)=0.743 E(BOND)=56.242 E(ANGL)=28.440 | | E(DIHE)=1.281 E(IMPR)=2.709 E(VDW )=23.506 E(ELEC)=49.085 | | E(HARM)=30.318 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=2.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8091.900 E(kin)=2432.357 temperature=195.358 | | Etotal =-10524.257 grad(E)=21.776 E(BOND)=938.784 E(ANGL)=632.659 | | E(DIHE)=456.074 E(IMPR)=97.869 E(VDW )=963.232 E(ELEC)=-14311.303 | | E(HARM)=679.473 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=17.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=377.183 E(kin)=162.253 temperature=13.032 | | Etotal =282.313 grad(E)=1.509 E(BOND)=78.073 E(ANGL)=59.125 | | E(DIHE)=2.847 E(IMPR)=6.297 E(VDW )=42.435 E(ELEC)=94.041 | | E(HARM)=143.745 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=3.311 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93872 -7.65424 3.04854 velocity [A/ps] : 0.01596 0.04141 -0.01419 ang. mom. [amu A/ps] : 75155.91987 -29585.33884 -64019.86079 kin. ener. [Kcal/mol] : 0.54174 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: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4177 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93872 -7.65424 3.04854 velocity [A/ps] : 0.03143 -0.00260 -0.02316 ang. mom. [amu A/ps] : 49791.50587 74299.60771 21242.98298 kin. ener. [Kcal/mol] : 0.38213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93872 -7.65424 3.04854 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)=-7466.852 E(kin)=3802.392 temperature=305.395 | | Etotal =-11269.244 grad(E)=20.828 E(BOND)=916.978 E(ANGL)=629.978 | | E(DIHE)=456.307 E(IMPR)=92.339 E(VDW )=988.544 E(ELEC)=-14371.469 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=15.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5349.856 E(kin)=3560.717 temperature=285.984 | | Etotal =-8910.573 grad(E)=28.961 E(BOND)=1493.128 E(ANGL)=985.147 | | E(DIHE)=447.805 E(IMPR)=96.904 E(VDW )=909.009 E(ELEC)=-13967.999 | | E(HARM)=1102.179 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=22.632 | | 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)=-6250.699 E(kin)=3386.354 temperature=271.980 | | Etotal =-9637.053 grad(E)=26.634 E(BOND)=1281.216 E(ANGL)=851.205 | | E(DIHE)=452.556 E(IMPR)=97.020 E(VDW )=985.569 E(ELEC)=-14180.442 | | E(HARM)=850.298 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=23.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=704.426 E(kin)=182.464 temperature=14.655 | | Etotal =626.469 grad(E)=1.788 E(BOND)=118.665 E(ANGL)=90.994 | | E(DIHE)=2.492 E(IMPR)=1.850 E(VDW )=48.972 E(ELEC)=145.005 | | E(HARM)=376.341 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5352.097 E(kin)=3721.252 temperature=298.878 | | Etotal =-9073.349 grad(E)=29.533 E(BOND)=1439.111 E(ANGL)=981.371 | | E(DIHE)=451.000 E(IMPR)=105.263 E(VDW )=1038.772 E(ELEC)=-14108.287 | | E(HARM)=992.146 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=24.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5341.825 E(kin)=3741.703 temperature=300.520 | | Etotal =-9083.528 grad(E)=28.431 E(BOND)=1408.942 E(ANGL)=923.248 | | E(DIHE)=449.932 E(IMPR)=100.934 E(VDW )=969.585 E(ELEC)=-13956.796 | | E(HARM)=997.401 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=20.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.838 E(kin)=99.093 temperature=7.959 | | Etotal =97.371 grad(E)=1.110 E(BOND)=86.127 E(ANGL)=60.909 | | E(DIHE)=2.728 E(IMPR)=2.695 E(VDW )=45.226 E(ELEC)=78.980 | | E(HARM)=29.693 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=2.516 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5796.262 E(kin)=3564.029 temperature=286.250 | | Etotal =-9360.291 grad(E)=27.532 E(BOND)=1345.079 E(ANGL)=887.227 | | E(DIHE)=451.244 E(IMPR)=98.977 E(VDW )=977.577 E(ELEC)=-14068.619 | | E(HARM)=923.850 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=21.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=674.327 E(kin)=230.488 temperature=18.512 | | Etotal =526.849 grad(E)=1.738 E(BOND)=121.771 E(ANGL)=85.396 | | E(DIHE)=2.924 E(IMPR)=3.028 E(VDW )=47.809 E(ELEC)=161.668 | | E(HARM)=276.888 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5462.024 E(kin)=3749.791 temperature=301.170 | | Etotal =-9211.816 grad(E)=27.841 E(BOND)=1345.629 E(ANGL)=903.829 | | E(DIHE)=462.486 E(IMPR)=107.233 E(VDW )=954.585 E(ELEC)=-14006.111 | | E(HARM)=995.635 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=23.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5449.909 E(kin)=3752.490 temperature=301.387 | | Etotal =-9202.400 grad(E)=28.190 E(BOND)=1393.606 E(ANGL)=914.813 | | E(DIHE)=452.467 E(IMPR)=101.619 E(VDW )=993.546 E(ELEC)=-14046.045 | | E(HARM)=963.970 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=21.020 | | 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)=47.004 E(kin)=85.718 temperature=6.885 | | Etotal =87.339 grad(E)=0.923 E(BOND)=69.350 E(ANGL)=51.543 | | E(DIHE)=5.373 E(IMPR)=3.327 E(VDW )=29.228 E(ELEC)=44.958 | | E(HARM)=21.659 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=4.466 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5680.811 E(kin)=3626.849 temperature=291.296 | | Etotal =-9307.660 grad(E)=27.752 E(BOND)=1361.255 E(ANGL)=896.422 | | E(DIHE)=451.651 E(IMPR)=99.858 E(VDW )=982.900 E(ELEC)=-14061.094 | | E(HARM)=937.223 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=21.645 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=574.925 E(kin)=213.912 temperature=17.181 | | Etotal =439.464 grad(E)=1.547 E(BOND)=109.598 E(ANGL)=76.917 | | E(DIHE)=3.957 E(IMPR)=3.370 E(VDW )=43.188 E(ELEC)=134.949 | | E(HARM)=227.212 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=4.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5590.409 E(kin)=3864.442 temperature=310.378 | | Etotal =-9454.852 grad(E)=26.736 E(BOND)=1293.937 E(ANGL)=853.232 | | E(DIHE)=456.058 E(IMPR)=110.581 E(VDW )=1011.497 E(ELEC)=-14095.740 | | E(HARM)=886.236 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=27.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5506.084 E(kin)=3759.545 temperature=301.953 | | Etotal =-9265.628 grad(E)=28.095 E(BOND)=1384.127 E(ANGL)=906.301 | | E(DIHE)=464.248 E(IMPR)=105.824 E(VDW )=969.352 E(ELEC)=-14075.775 | | E(HARM)=957.276 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=20.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.818 E(kin)=61.916 temperature=4.973 | | Etotal =79.777 grad(E)=0.716 E(BOND)=74.175 E(ANGL)=41.445 | | E(DIHE)=3.242 E(IMPR)=3.777 E(VDW )=28.755 E(ELEC)=72.651 | | E(HARM)=29.453 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5637.129 E(kin)=3660.023 temperature=293.960 | | Etotal =-9297.152 grad(E)=27.837 E(BOND)=1366.973 E(ANGL)=898.892 | | E(DIHE)=454.801 E(IMPR)=101.350 E(VDW )=979.513 E(ELEC)=-14064.764 | | E(HARM)=942.236 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=21.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=504.029 E(kin)=196.415 temperature=15.775 | | Etotal =383.105 grad(E)=1.395 E(BOND)=102.384 E(ANGL)=69.892 | | E(DIHE)=6.642 E(IMPR)=4.331 E(VDW )=40.497 E(ELEC)=122.550 | | E(HARM)=197.513 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.837 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93886 -7.65723 3.04721 velocity [A/ps] : -0.02014 0.07123 -0.01848 ang. mom. [amu A/ps] : -65403.96512 58659.38094 59835.70910 kin. ener. [Kcal/mol] : 1.45274 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: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4177 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93886 -7.65723 3.04721 velocity [A/ps] : -0.01628 0.00539 0.04848 ang. mom. [amu A/ps] : -35575.78397 -40401.11050-185366.70858 kin. ener. [Kcal/mol] : 0.65999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93886 -7.65723 3.04721 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)=-5241.459 E(kin)=5099.628 temperature=409.584 | | Etotal =-10341.087 grad(E)=26.288 E(BOND)=1293.937 E(ANGL)=853.232 | | E(DIHE)=456.058 E(IMPR)=110.581 E(VDW )=1011.497 E(ELEC)=-14095.740 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=27.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 380799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2845.223 E(kin)=4870.151 temperature=391.153 | | Etotal =-7715.374 grad(E)=33.122 E(BOND)=1858.783 E(ANGL)=1149.354 | | E(DIHE)=453.102 E(IMPR)=117.273 E(VDW )=864.169 E(ELEC)=-13580.130 | | E(HARM)=1385.133 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=33.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3903.075 E(kin)=4585.301 temperature=368.275 | | Etotal =-8488.376 grad(E)=31.313 E(BOND)=1668.167 E(ANGL)=1088.891 | | E(DIHE)=455.729 E(IMPR)=114.686 E(VDW )=969.481 E(ELEC)=-13882.006 | | E(HARM)=1065.661 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=28.151 | | 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)=823.543 E(kin)=206.080 temperature=16.552 | | Etotal =753.186 grad(E)=1.653 E(BOND)=133.727 E(ANGL)=96.619 | | E(DIHE)=3.495 E(IMPR)=6.058 E(VDW )=84.088 E(ELEC)=208.417 | | E(HARM)=466.414 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=3.161 | | 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 381260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2878.869 E(kin)=4992.062 temperature=400.945 | | Etotal =-7870.931 grad(E)=33.796 E(BOND)=1859.288 E(ANGL)=1210.619 | | E(DIHE)=455.587 E(IMPR)=105.761 E(VDW )=1032.423 E(ELEC)=-13817.119 | | E(HARM)=1252.939 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=24.717 | | 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)=-2814.196 E(kin)=4990.228 temperature=400.798 | | Etotal =-7804.424 grad(E)=33.164 E(BOND)=1832.673 E(ANGL)=1192.959 | | E(DIHE)=452.330 E(IMPR)=113.469 E(VDW )=950.755 E(ELEC)=-13645.510 | | E(HARM)=1271.575 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=23.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.733 E(kin)=82.846 temperature=6.654 | | Etotal =91.953 grad(E)=0.821 E(BOND)=77.549 E(ANGL)=56.303 | | E(DIHE)=5.963 E(IMPR)=5.400 E(VDW )=43.825 E(ELEC)=79.189 | | E(HARM)=41.279 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=4.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3358.635 E(kin)=4787.764 temperature=384.536 | | Etotal =-8146.400 grad(E)=32.239 E(BOND)=1750.420 E(ANGL)=1140.925 | | E(DIHE)=454.029 E(IMPR)=114.077 E(VDW )=960.118 E(ELEC)=-13763.758 | | E(HARM)=1168.618 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=25.933 | | 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 100 steps ----------------------- | E(kin)+E(total)=797.555 E(kin)=256.237 temperature=20.580 | | Etotal =636.255 grad(E)=1.600 E(BOND)=136.799 E(ANGL)=94.658 | | E(DIHE)=5.175 E(IMPR)=5.771 E(VDW )=67.701 E(ELEC)=197.071 | | E(HARM)=346.732 E(CDIH)=2.132 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 380491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2836.188 E(kin)=4928.702 temperature=395.856 | | Etotal =-7764.890 grad(E)=33.442 E(BOND)=1792.754 E(ANGL)=1192.261 | | E(DIHE)=463.674 E(IMPR)=112.299 E(VDW )=969.947 E(ELEC)=-13576.304 | | E(HARM)=1244.182 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=34.308 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2875.332 E(kin)=4971.018 temperature=399.255 | | Etotal =-7846.350 grad(E)=32.990 E(BOND)=1805.830 E(ANGL)=1174.127 | | E(DIHE)=459.812 E(IMPR)=107.886 E(VDW )=994.609 E(ELEC)=-13636.103 | | E(HARM)=1215.441 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=28.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.750 E(kin)=72.423 temperature=5.817 | | Etotal =76.367 grad(E)=0.698 E(BOND)=73.352 E(ANGL)=48.901 | | E(DIHE)=2.639 E(IMPR)=1.769 E(VDW )=33.973 E(ELEC)=76.580 | | E(HARM)=27.888 E(CDIH)=1.601 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3197.534 E(kin)=4848.849 temperature=389.442 | | Etotal =-8046.383 grad(E)=32.489 E(BOND)=1768.890 E(ANGL)=1151.993 | | E(DIHE)=455.957 E(IMPR)=112.014 E(VDW )=971.615 E(ELEC)=-13721.206 | | E(HARM)=1184.226 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=26.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=690.031 E(kin)=230.180 temperature=18.487 | | Etotal =540.213 grad(E)=1.412 E(BOND)=122.277 E(ANGL)=83.759 | | E(DIHE)=5.254 E(IMPR)=5.636 E(VDW )=60.866 E(ELEC)=177.390 | | E(HARM)=284.421 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2877.122 E(kin)=5113.704 temperature=410.715 | | Etotal =-7990.826 grad(E)=31.920 E(BOND)=1716.836 E(ANGL)=1107.448 | | E(DIHE)=468.751 E(IMPR)=114.440 E(VDW )=973.216 E(ELEC)=-13585.648 | | E(HARM)=1191.043 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=20.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.750 E(kin)=4990.410 temperature=400.812 | | Etotal =-7841.161 grad(E)=33.023 E(BOND)=1802.157 E(ANGL)=1182.035 | | E(DIHE)=465.179 E(IMPR)=113.343 E(VDW )=964.949 E(ELEC)=-13634.886 | | E(HARM)=1237.890 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=24.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.553 E(kin)=61.659 temperature=4.952 | | Etotal =62.884 grad(E)=0.661 E(BOND)=70.589 E(ANGL)=48.054 | | E(DIHE)=3.016 E(IMPR)=1.902 E(VDW )=16.617 E(ELEC)=55.322 | | E(HARM)=16.871 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=5.537 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3110.838 E(kin)=4884.239 temperature=392.285 | | Etotal =-7995.078 grad(E)=32.623 E(BOND)=1777.207 E(ANGL)=1159.503 | | E(DIHE)=458.262 E(IMPR)=112.346 E(VDW )=969.948 E(ELEC)=-13699.626 | | E(HARM)=1197.642 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=26.259 | | 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 200 steps ----------------------- | E(kin)+E(total)=616.189 E(kin)=210.820 temperature=16.932 | | Etotal =477.240 grad(E)=1.288 E(BOND)=112.548 E(ANGL)=77.512 | | E(DIHE)=6.239 E(IMPR)=5.006 E(VDW )=53.440 E(ELEC)=160.508 | | E(HARM)=247.553 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.94211 -7.65768 3.04727 velocity [A/ps] : -0.03678 0.00138 0.04469 ang. mom. [amu A/ps] :-113430.21954 28361.64527 132195.78064 kin. ener. [Kcal/mol] : 0.83646 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: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1577 atoms have been selected out of 4177 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.94211 -7.65768 3.04727 velocity [A/ps] : 0.00064 0.04356 -0.01767 ang. mom. [amu A/ps] : 275341.46391 492838.04009 150440.65516 kin. ener. [Kcal/mol] : 0.55150 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.94211 -7.65768 3.04727 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)=-3072.571 E(kin)=6109.298 temperature=490.677 | | Etotal =-9181.869 grad(E)=31.399 E(BOND)=1716.836 E(ANGL)=1107.448 | | E(DIHE)=468.751 E(IMPR)=114.440 E(VDW )=973.216 E(ELEC)=-13585.648 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=20.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 380810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-81.596 E(kin)=6040.917 temperature=485.185 | | Etotal =-6122.513 grad(E)=38.321 E(BOND)=2281.727 E(ANGL)=1555.413 | | E(DIHE)=462.465 E(IMPR)=123.934 E(VDW )=832.386 E(ELEC)=-13147.414 | | E(HARM)=1743.820 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=23.605 | | 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)=-1420.194 E(kin)=5735.328 temperature=460.641 | | Etotal =-7155.521 grad(E)=35.673 E(BOND)=2051.221 E(ANGL)=1379.850 | | E(DIHE)=465.977 E(IMPR)=110.678 E(VDW )=883.155 E(ELEC)=-13378.053 | | E(HARM)=1295.607 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=31.864 | | 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)=995.951 E(kin)=211.822 temperature=17.013 | | Etotal =913.721 grad(E)=1.713 E(BOND)=155.997 E(ANGL)=122.568 | | E(DIHE)=4.500 E(IMPR)=7.649 E(VDW )=69.854 E(ELEC)=160.816 | | E(HARM)=601.911 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=4.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-322.825 E(kin)=6176.096 temperature=496.042 | | Etotal =-6498.921 grad(E)=37.792 E(BOND)=2235.291 E(ANGL)=1581.331 | | E(DIHE)=450.345 E(IMPR)=128.226 E(VDW )=932.423 E(ELEC)=-13364.697 | | E(HARM)=1497.961 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=31.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-188.488 E(kin)=6268.574 temperature=503.470 | | Etotal =-6457.061 grad(E)=37.533 E(BOND)=2255.164 E(ANGL)=1496.360 | | E(DIHE)=459.354 E(IMPR)=114.942 E(VDW )=886.044 E(ELEC)=-13221.064 | | E(HARM)=1522.895 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=26.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.282 E(kin)=80.286 temperature=6.448 | | Etotal =129.288 grad(E)=0.697 E(BOND)=80.213 E(ANGL)=59.890 | | E(DIHE)=4.433 E(IMPR)=6.156 E(VDW )=36.270 E(ELEC)=65.054 | | E(HARM)=74.760 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=4.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-804.341 E(kin)=6001.951 temperature=482.056 | | Etotal =-6806.291 grad(E)=36.603 E(BOND)=2153.193 E(ANGL)=1438.105 | | E(DIHE)=462.666 E(IMPR)=112.810 E(VDW )=884.600 E(ELEC)=-13299.559 | | E(HARM)=1409.251 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=29.205 | | 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 100 steps ----------------------- | E(kin)+E(total)=938.497 E(kin)=311.039 temperature=24.982 | | Etotal =740.110 grad(E)=1.604 E(BOND)=160.570 E(ANGL)=112.688 | | E(DIHE)=5.560 E(IMPR)=7.262 E(VDW )=55.674 E(ELEC)=145.631 | | E(HARM)=443.687 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=5.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 381033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-304.857 E(kin)=6281.440 temperature=504.503 | | Etotal =-6586.297 grad(E)=37.081 E(BOND)=2176.325 E(ANGL)=1464.587 | | E(DIHE)=453.182 E(IMPR)=119.012 E(VDW )=862.278 E(ELEC)=-13123.124 | | E(HARM)=1430.219 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=26.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-289.560 E(kin)=6224.306 temperature=499.914 | | Etotal =-6513.866 grad(E)=37.298 E(BOND)=2229.028 E(ANGL)=1499.394 | | E(DIHE)=455.787 E(IMPR)=123.172 E(VDW )=924.561 E(ELEC)=-13248.638 | | E(HARM)=1467.648 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=29.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.829 E(kin)=56.573 temperature=4.544 | | Etotal =57.699 grad(E)=0.497 E(BOND)=66.608 E(ANGL)=47.747 | | E(DIHE)=2.559 E(IMPR)=5.140 E(VDW )=51.402 E(ELEC)=82.330 | | E(HARM)=31.076 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=5.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-632.747 E(kin)=6076.069 temperature=488.008 | | Etotal =-6708.816 grad(E)=36.834 E(BOND)=2178.471 E(ANGL)=1458.535 | | E(DIHE)=460.373 E(IMPR)=116.264 E(VDW )=897.920 E(ELEC)=-13282.585 | | E(HARM)=1428.716 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=29.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=803.868 E(kin)=276.678 temperature=22.222 | | Etotal =620.715 grad(E)=1.380 E(BOND)=141.228 E(ANGL)=100.301 | | E(DIHE)=5.771 E(IMPR)=8.236 E(VDW )=57.463 E(ELEC)=130.286 | | E(HARM)=363.756 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=5.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 380768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 380982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-285.212 E(kin)=6330.180 temperature=508.418 | | Etotal =-6615.392 grad(E)=36.857 E(BOND)=2140.044 E(ANGL)=1478.025 | | E(DIHE)=458.765 E(IMPR)=123.253 E(VDW )=932.178 E(ELEC)=-13274.276 | | E(HARM)=1496.266 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=26.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-288.602 E(kin)=6222.779 temperature=499.792 | | Etotal =-6511.381 grad(E)=37.350 E(BOND)=2213.167 E(ANGL)=1484.393 | | E(DIHE)=463.774 E(IMPR)=117.731 E(VDW )=879.500 E(ELEC)=-13201.602 | | E(HARM)=1498.482 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=29.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.304 E(kin)=42.472 temperature=3.411 | | Etotal =45.909 grad(E)=0.306 E(BOND)=64.394 E(ANGL)=38.131 | | E(DIHE)=5.070 E(IMPR)=2.691 E(VDW )=29.234 E(ELEC)=63.452 | | E(HARM)=29.282 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-546.711 E(kin)=6112.747 temperature=490.954 | | Etotal =-6659.458 grad(E)=36.963 E(BOND)=2187.145 E(ANGL)=1464.999 | | E(DIHE)=461.223 E(IMPR)=116.631 E(VDW )=893.315 E(ELEC)=-13262.339 | | E(HARM)=1446.158 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=29.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=712.044 E(kin)=248.796 temperature=19.982 | | Etotal =544.795 grad(E)=1.226 E(BOND)=127.363 E(ANGL)=89.633 | | E(DIHE)=5.794 E(IMPR)=7.286 E(VDW )=52.477 E(ELEC)=122.340 | | E(HARM)=316.805 E(CDIH)=2.661 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.00006 -0.03879 0.00728 ang. mom. [amu A/ps] : 102265.94604 -43149.57536 -56946.37088 kin. ener. [Kcal/mol] : 0.38868 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: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4177 SELRPN: 0 atoms have been selected out of 4177 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.00312 -0.00344 -0.03645 ang. mom. [amu A/ps] :-310957.52818 129382.80818 43529.50755 kin. ener. [Kcal/mol] : 0.33692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 8950 exclusions, 2702 interactions(1-4) and 6248 GB exclusions NBONDS: found 381182 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)=-933.896 E(kin)=6260.232 temperature=502.800 | | Etotal =-7194.129 grad(E)=36.386 E(BOND)=2140.044 E(ANGL)=1478.025 | | E(DIHE)=1376.294 E(IMPR)=123.253 E(VDW )=932.178 E(ELEC)=-13274.276 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=26.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 381032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 381489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-850.560 E(kin)=6277.772 temperature=504.209 | | Etotal =-7128.333 grad(E)=36.024 E(BOND)=2005.801 E(ANGL)=1541.582 | | E(DIHE)=1195.220 E(IMPR)=126.340 E(VDW )=712.317 E(ELEC)=-12762.332 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=45.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-842.346 E(kin)=6214.918 temperature=499.160 | | Etotal =-7057.263 grad(E)=36.524 E(BOND)=2129.199 E(ANGL)=1539.355 | | E(DIHE)=1265.852 E(IMPR)=132.418 E(VDW )=890.444 E(ELEC)=-13053.808 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=35.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.317 E(kin)=76.943 temperature=6.180 | | Etotal =95.972 grad(E)=0.346 E(BOND)=69.895 E(ANGL)=44.216 | | E(DIHE)=58.936 E(IMPR)=3.776 E(VDW )=97.046 E(ELEC)=173.694 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=7.175 | | 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 381666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 382812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 383713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1007.371 E(kin)=6230.891 temperature=500.443 | | Etotal =-7238.263 grad(E)=36.304 E(BOND)=1984.501 E(ANGL)=1661.152 | | E(DIHE)=1096.844 E(IMPR)=140.783 E(VDW )=617.611 E(ELEC)=-12785.158 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=44.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-957.415 E(kin)=6244.666 temperature=501.550 | | Etotal =-7202.081 grad(E)=36.273 E(BOND)=2082.193 E(ANGL)=1599.229 | | E(DIHE)=1116.012 E(IMPR)=134.239 E(VDW )=641.973 E(ELEC)=-12821.478 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=41.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.020 E(kin)=68.395 temperature=5.493 | | Etotal =75.891 grad(E)=0.549 E(BOND)=61.323 E(ANGL)=46.059 | | E(DIHE)=31.304 E(IMPR)=4.998 E(VDW )=24.719 E(ELEC)=45.293 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=8.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-899.880 E(kin)=6229.792 temperature=500.355 | | Etotal =-7129.672 grad(E)=36.399 E(BOND)=2105.696 E(ANGL)=1569.292 | | E(DIHE)=1190.932 E(IMPR)=133.329 E(VDW )=766.208 E(ELEC)=-12937.643 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=38.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.303 E(kin)=74.299 temperature=5.967 | | Etotal =112.819 grad(E)=0.476 E(BOND)=69.823 E(ANGL)=54.171 | | E(DIHE)=88.542 E(IMPR)=4.522 E(VDW )=143.000 E(ELEC)=172.060 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=8.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 384651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 385572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 386294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 387073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1311.842 E(kin)=6264.061 temperature=503.107 | | Etotal =-7575.903 grad(E)=35.918 E(BOND)=1958.682 E(ANGL)=1596.829 | | E(DIHE)=1040.773 E(IMPR)=138.043 E(VDW )=640.238 E(ELEC)=-13005.759 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=49.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1165.095 E(kin)=6264.321 temperature=503.128 | | Etotal =-7429.416 grad(E)=35.976 E(BOND)=2057.793 E(ANGL)=1583.580 | | E(DIHE)=1064.435 E(IMPR)=130.724 E(VDW )=623.282 E(ELEC)=-12936.249 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=42.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.125 E(kin)=42.945 temperature=3.449 | | Etotal =104.273 grad(E)=0.337 E(BOND)=62.452 E(ANGL)=36.900 | | E(DIHE)=13.261 E(IMPR)=5.086 E(VDW )=10.025 E(ELEC)=70.063 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-988.285 E(kin)=6241.301 temperature=501.279 | | Etotal =-7229.587 grad(E)=36.258 E(BOND)=2089.728 E(ANGL)=1574.055 | | E(DIHE)=1148.766 E(IMPR)=132.461 E(VDW )=718.566 E(ELEC)=-12937.178 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=39.705 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.504 E(kin)=67.527 temperature=5.424 | | Etotal =179.097 grad(E)=0.478 E(BOND)=71.135 E(ANGL)=49.554 | | E(DIHE)=94.027 E(IMPR)=4.874 E(VDW )=134.928 E(ELEC)=146.196 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=7.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 387914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 388964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 390301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 391234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 392378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1543.571 E(kin)=6257.036 temperature=502.543 | | Etotal =-7800.606 grad(E)=35.631 E(BOND)=1982.421 E(ANGL)=1585.296 | | E(DIHE)=1039.378 E(IMPR)=146.939 E(VDW )=789.119 E(ELEC)=-13395.155 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=48.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1408.438 E(kin)=6254.709 temperature=502.356 | | Etotal =-7663.148 grad(E)=35.582 E(BOND)=2022.463 E(ANGL)=1570.204 | | E(DIHE)=1037.227 E(IMPR)=142.048 E(VDW )=693.376 E(ELEC)=-13176.454 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=43.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.433 E(kin)=45.796 temperature=3.678 | | Etotal =95.661 grad(E)=0.323 E(BOND)=57.539 E(ANGL)=39.056 | | E(DIHE)=4.866 E(IMPR)=4.591 E(VDW )=42.877 E(ELEC)=118.263 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=8.689 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1093.324 E(kin)=6244.653 temperature=501.549 | | Etotal =-7337.977 grad(E)=36.089 E(BOND)=2072.912 E(ANGL)=1573.092 | | E(DIHE)=1120.882 E(IMPR)=134.857 E(VDW )=712.269 E(ELEC)=-12996.997 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=40.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=228.966 E(kin)=63.071 temperature=5.066 | | Etotal =248.173 grad(E)=0.532 E(BOND)=73.967 E(ANGL)=47.178 | | E(DIHE)=94.707 E(IMPR)=6.350 E(VDW )=119.301 E(ELEC)=173.958 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=7.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 393862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1635.507 E(kin)=6151.240 temperature=494.046 | | Etotal =-7786.747 grad(E)=35.628 E(BOND)=2060.067 E(ANGL)=1609.972 | | E(DIHE)=1050.624 E(IMPR)=149.169 E(VDW )=844.584 E(ELEC)=-13536.325 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=31.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1616.866 E(kin)=6233.584 temperature=500.660 | | Etotal =-7850.450 grad(E)=35.354 E(BOND)=2007.289 E(ANGL)=1564.159 | | E(DIHE)=1038.044 E(IMPR)=149.497 E(VDW )=839.246 E(ELEC)=-13497.582 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=43.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.382 E(kin)=39.180 temperature=3.147 | | Etotal =45.124 grad(E)=0.269 E(BOND)=63.022 E(ANGL)=36.966 | | E(DIHE)=7.275 E(IMPR)=10.052 E(VDW )=27.677 E(ELEC)=45.457 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=4.549 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1198.032 E(kin)=6242.440 temperature=501.371 | | Etotal =-7440.472 grad(E)=35.942 E(BOND)=2059.788 E(ANGL)=1571.305 | | E(DIHE)=1104.314 E(IMPR)=137.785 E(VDW )=737.664 E(ELEC)=-13097.114 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=41.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=293.289 E(kin)=59.237 temperature=4.758 | | Etotal =302.820 grad(E)=0.572 E(BOND)=76.553 E(ANGL)=45.461 | | E(DIHE)=91.017 E(IMPR)=9.314 E(VDW )=118.824 E(ELEC)=254.393 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=7.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 400567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1582.336 E(kin)=6141.499 temperature=493.264 | | Etotal =-7723.835 grad(E)=35.784 E(BOND)=2061.990 E(ANGL)=1674.500 | | E(DIHE)=1021.511 E(IMPR)=139.948 E(VDW )=840.164 E(ELEC)=-13514.941 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=52.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1654.828 E(kin)=6218.949 temperature=499.484 | | Etotal =-7873.776 grad(E)=35.323 E(BOND)=2004.297 E(ANGL)=1604.679 | | E(DIHE)=1032.556 E(IMPR)=146.251 E(VDW )=836.646 E(ELEC)=-13543.974 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=40.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.874 E(kin)=49.099 temperature=3.943 | | Etotal =62.740 grad(E)=0.319 E(BOND)=61.632 E(ANGL)=40.544 | | E(DIHE)=8.930 E(IMPR)=5.680 E(VDW )=13.458 E(ELEC)=55.889 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1274.165 E(kin)=6238.524 temperature=501.056 | | Etotal =-7512.689 grad(E)=35.839 E(BOND)=2050.539 E(ANGL)=1576.868 | | E(DIHE)=1092.354 E(IMPR)=139.196 E(VDW )=754.161 E(ELEC)=-13171.591 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=41.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=317.594 E(kin)=58.331 temperature=4.685 | | Etotal =321.169 grad(E)=0.585 E(BOND)=77.100 E(ANGL)=46.378 | | E(DIHE)=87.360 E(IMPR)=9.361 E(VDW )=114.704 E(ELEC)=286.678 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=7.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 405784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 408335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1781.855 E(kin)=6284.086 temperature=504.716 | | Etotal =-8065.941 grad(E)=34.869 E(BOND)=1963.111 E(ANGL)=1524.530 | | E(DIHE)=1007.600 E(IMPR)=155.461 E(VDW )=695.918 E(ELEC)=-13456.236 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=38.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1663.529 E(kin)=6251.966 temperature=502.136 | | Etotal =-7915.495 grad(E)=35.302 E(BOND)=2004.018 E(ANGL)=1592.264 | | E(DIHE)=1012.789 E(IMPR)=136.904 E(VDW )=781.421 E(ELEC)=-13500.281 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=53.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.466 E(kin)=37.478 temperature=3.010 | | Etotal =89.117 grad(E)=0.205 E(BOND)=55.431 E(ANGL)=36.843 | | E(DIHE)=9.158 E(IMPR)=6.949 E(VDW )=41.561 E(ELEC)=41.411 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=8.657 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1329.788 E(kin)=6240.445 temperature=501.211 | | Etotal =-7570.233 grad(E)=35.762 E(BOND)=2043.893 E(ANGL)=1579.067 | | E(DIHE)=1080.988 E(IMPR)=138.869 E(VDW )=758.055 E(ELEC)=-13218.547 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=42.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=325.422 E(kin)=56.029 temperature=4.500 | | Etotal =330.781 grad(E)=0.579 E(BOND)=76.152 E(ANGL)=45.460 | | E(DIHE)=85.608 E(IMPR)=9.091 E(VDW )=107.773 E(ELEC)=289.686 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=8.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 410991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 413495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1761.499 E(kin)=6298.407 temperature=505.866 | | Etotal =-8059.906 grad(E)=34.900 E(BOND)=1969.197 E(ANGL)=1515.684 | | E(DIHE)=993.772 E(IMPR)=166.291 E(VDW )=729.742 E(ELEC)=-13488.192 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=48.798 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1743.232 E(kin)=6223.878 temperature=499.880 | | Etotal =-7967.110 grad(E)=35.159 E(BOND)=1985.072 E(ANGL)=1557.106 | | E(DIHE)=995.488 E(IMPR)=161.575 E(VDW )=737.951 E(ELEC)=-13454.609 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=45.756 | | 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)=37.434 E(kin)=45.763 temperature=3.676 | | Etotal =54.428 grad(E)=0.245 E(BOND)=51.952 E(ANGL)=41.162 | | E(DIHE)=6.891 E(IMPR)=5.739 E(VDW )=29.861 E(ELEC)=60.872 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1381.469 E(kin)=6238.374 temperature=501.044 | | Etotal =-7619.842 grad(E)=35.687 E(BOND)=2036.541 E(ANGL)=1576.322 | | E(DIHE)=1070.300 E(IMPR)=141.707 E(VDW )=755.542 E(ELEC)=-13248.054 | | E(HARM)=0.000 E(CDIH)=4.573 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=333.966 E(kin)=55.124 temperature=4.427 | | Etotal =336.656 grad(E)=0.584 E(BOND)=76.092 E(ANGL)=45.528 | | E(DIHE)=84.960 E(IMPR)=11.525 E(VDW )=101.582 E(ELEC)=282.818 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=8.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 416048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 419611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 420796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1783.228 E(kin)=6254.189 temperature=502.314 | | Etotal =-8037.417 grad(E)=35.055 E(BOND)=1962.489 E(ANGL)=1545.468 | | E(DIHE)=982.338 E(IMPR)=153.154 E(VDW )=737.621 E(ELEC)=-13458.344 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=36.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1779.111 E(kin)=6227.170 temperature=500.144 | | Etotal =-8006.281 grad(E)=35.125 E(BOND)=1982.317 E(ANGL)=1554.115 | | E(DIHE)=996.484 E(IMPR)=161.084 E(VDW )=690.856 E(ELEC)=-13438.938 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=42.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.263 E(kin)=44.272 temperature=3.556 | | Etotal =50.664 grad(E)=0.222 E(BOND)=57.073 E(ANGL)=40.219 | | E(DIHE)=5.923 E(IMPR)=4.962 E(VDW )=18.299 E(ELEC)=53.719 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=7.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1425.651 E(kin)=6237.129 temperature=500.944 | | Etotal =-7662.780 grad(E)=35.624 E(BOND)=2030.516 E(ANGL)=1573.854 | | E(DIHE)=1062.098 E(IMPR)=143.860 E(VDW )=748.355 E(ELEC)=-13269.264 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=43.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=338.930 E(kin)=54.141 temperature=4.348 | | Etotal =340.262 grad(E)=0.583 E(BOND)=76.151 E(ANGL)=45.507 | | E(DIHE)=83.416 E(IMPR)=12.565 E(VDW )=98.096 E(ELEC)=273.894 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=8.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 421941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 424527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 425681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1901.087 E(kin)=6255.836 temperature=502.447 | | Etotal =-8156.923 grad(E)=34.923 E(BOND)=2041.155 E(ANGL)=1565.726 | | E(DIHE)=992.753 E(IMPR)=131.595 E(VDW )=766.739 E(ELEC)=-13686.073 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=28.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.307 E(kin)=6239.871 temperature=501.164 | | Etotal =-8053.178 grad(E)=35.190 E(BOND)=1985.661 E(ANGL)=1574.878 | | E(DIHE)=986.002 E(IMPR)=144.974 E(VDW )=779.024 E(ELEC)=-13571.817 | | E(HARM)=0.000 E(CDIH)=4.506 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.603 E(kin)=36.255 temperature=2.912 | | Etotal =59.436 grad(E)=0.218 E(BOND)=49.658 E(ANGL)=27.888 | | E(DIHE)=9.832 E(IMPR)=7.426 E(VDW )=28.771 E(ELEC)=76.285 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=9.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1464.417 E(kin)=6237.403 temperature=500.966 | | Etotal =-7701.820 grad(E)=35.581 E(BOND)=2026.030 E(ANGL)=1573.957 | | E(DIHE)=1054.489 E(IMPR)=143.972 E(VDW )=751.422 E(ELEC)=-13299.519 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=43.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=342.140 E(kin)=52.633 temperature=4.227 | | Etotal =343.905 grad(E)=0.572 E(BOND)=75.145 E(ANGL)=44.065 | | E(DIHE)=82.421 E(IMPR)=12.154 E(VDW )=93.957 E(ELEC)=276.291 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=8.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 426695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 430834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1962.261 E(kin)=6186.352 temperature=496.866 | | Etotal =-8148.613 grad(E)=34.941 E(BOND)=2068.252 E(ANGL)=1581.204 | | E(DIHE)=952.366 E(IMPR)=138.348 E(VDW )=776.519 E(ELEC)=-13707.665 | | E(HARM)=0.000 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=42.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1932.204 E(kin)=6230.622 temperature=500.422 | | Etotal =-8162.826 grad(E)=35.058 E(BOND)=1979.993 E(ANGL)=1579.551 | | E(DIHE)=977.517 E(IMPR)=142.523 E(VDW )=784.639 E(ELEC)=-13675.674 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=44.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.051 E(kin)=33.189 temperature=2.666 | | Etotal =42.553 grad(E)=0.234 E(BOND)=51.023 E(ANGL)=24.113 | | E(DIHE)=13.475 E(IMPR)=5.494 E(VDW )=10.202 E(ELEC)=40.887 | | E(HARM)=0.000 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1506.943 E(kin)=6236.787 temperature=500.917 | | Etotal =-7743.729 grad(E)=35.533 E(BOND)=2021.845 E(ANGL)=1574.465 | | E(DIHE)=1047.491 E(IMPR)=143.840 E(VDW )=754.441 E(ELEC)=-13333.715 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=43.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=352.966 E(kin)=51.208 temperature=4.113 | | Etotal =353.903 grad(E)=0.570 E(BOND)=74.466 E(ANGL)=42.669 | | E(DIHE)=81.742 E(IMPR)=11.714 E(VDW )=90.145 E(ELEC)=285.031 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 431606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1921.304 E(kin)=6247.896 temperature=501.809 | | Etotal =-8169.200 grad(E)=35.027 E(BOND)=1995.818 E(ANGL)=1522.336 | | E(DIHE)=973.431 E(IMPR)=133.450 E(VDW )=691.078 E(ELEC)=-13545.399 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=55.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1961.575 E(kin)=6222.815 temperature=499.795 | | Etotal =-8184.390 grad(E)=35.002 E(BOND)=1961.880 E(ANGL)=1547.011 | | E(DIHE)=957.246 E(IMPR)=140.136 E(VDW )=703.363 E(ELEC)=-13549.562 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=51.667 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.122 E(kin)=34.854 temperature=2.799 | | Etotal =40.555 grad(E)=0.237 E(BOND)=45.221 E(ANGL)=35.413 | | E(DIHE)=7.928 E(IMPR)=5.998 E(VDW )=41.331 E(ELEC)=52.760 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1544.829 E(kin)=6235.622 temperature=500.823 | | Etotal =-7780.451 grad(E)=35.489 E(BOND)=2016.848 E(ANGL)=1572.177 | | E(DIHE)=1039.971 E(IMPR)=143.531 E(VDW )=750.185 E(ELEC)=-13351.702 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=43.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=360.600 E(kin)=50.199 temperature=4.032 | | Etotal =360.251 grad(E)=0.569 E(BOND)=74.352 E(ANGL)=42.790 | | E(DIHE)=82.172 E(IMPR)=11.394 E(VDW )=88.264 E(ELEC)=279.756 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=8.320 | | 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 434629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 435335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1970.400 E(kin)=6254.642 temperature=502.351 | | Etotal =-8225.042 grad(E)=34.604 E(BOND)=1975.278 E(ANGL)=1538.299 | | E(DIHE)=964.752 E(IMPR)=143.095 E(VDW )=701.828 E(ELEC)=-13580.442 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=28.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.152 E(kin)=6230.402 temperature=500.404 | | Etotal =-8134.554 grad(E)=35.072 E(BOND)=1981.633 E(ANGL)=1546.225 | | E(DIHE)=972.630 E(IMPR)=136.477 E(VDW )=748.510 E(ELEC)=-13572.988 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=48.861 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.357 E(kin)=40.897 temperature=3.285 | | Etotal =53.731 grad(E)=0.220 E(BOND)=56.718 E(ANGL)=37.406 | | E(DIHE)=8.087 E(IMPR)=6.507 E(VDW )=26.793 E(ELEC)=36.185 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1572.469 E(kin)=6235.221 temperature=500.791 | | Etotal =-7807.690 grad(E)=35.457 E(BOND)=2014.139 E(ANGL)=1570.181 | | E(DIHE)=1034.791 E(IMPR)=142.989 E(VDW )=750.056 E(ELEC)=-13368.724 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=44.370 | | 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 650 steps ----------------------- | E(kin)+E(total)=359.560 E(kin)=49.565 temperature=3.981 | | Etotal =359.058 grad(E)=0.561 E(BOND)=73.746 E(ANGL)=42.960 | | E(DIHE)=80.993 E(IMPR)=11.253 E(VDW )=85.128 E(ELEC)=275.356 | | E(HARM)=0.000 E(CDIH)=2.568 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 | ------------------------------------------------------------------------------- NBONDS: found 438374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 439727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2018.878 E(kin)=6203.397 temperature=498.235 | | Etotal =-8222.276 grad(E)=35.085 E(BOND)=1996.727 E(ANGL)=1542.644 | | E(DIHE)=975.947 E(IMPR)=134.674 E(VDW )=680.614 E(ELEC)=-13591.407 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=34.968 | | 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)=-1978.451 E(kin)=6231.187 temperature=500.467 | | Etotal =-8209.638 grad(E)=35.007 E(BOND)=1966.296 E(ANGL)=1519.704 | | E(DIHE)=970.810 E(IMPR)=141.592 E(VDW )=673.942 E(ELEC)=-13529.499 | | E(HARM)=0.000 E(CDIH)=4.614 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.923 E(kin)=33.028 temperature=2.653 | | Etotal =39.402 grad(E)=0.203 E(BOND)=43.707 E(ANGL)=23.026 | | E(DIHE)=6.252 E(IMPR)=10.194 E(VDW )=19.915 E(ELEC)=42.256 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=7.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1601.468 E(kin)=6234.933 temperature=500.768 | | Etotal =-7836.400 grad(E)=35.425 E(BOND)=2010.722 E(ANGL)=1566.576 | | E(DIHE)=1030.221 E(IMPR)=142.889 E(VDW )=744.619 E(ELEC)=-13380.208 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=44.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=361.960 E(kin)=48.582 temperature=3.902 | | Etotal =361.304 grad(E)=0.556 E(BOND)=73.064 E(ANGL)=43.825 | | E(DIHE)=79.785 E(IMPR)=11.186 E(VDW )=84.508 E(ELEC)=268.788 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=8.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1996.604 E(kin)=6282.359 temperature=504.577 | | Etotal =-8278.963 grad(E)=34.948 E(BOND)=1937.050 E(ANGL)=1608.457 | | E(DIHE)=977.855 E(IMPR)=147.526 E(VDW )=539.761 E(ELEC)=-13543.040 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=45.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.037 E(kin)=6224.330 temperature=499.916 | | Etotal =-8212.367 grad(E)=35.041 E(BOND)=1966.423 E(ANGL)=1565.784 | | E(DIHE)=973.106 E(IMPR)=135.281 E(VDW )=642.120 E(ELEC)=-13539.733 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=40.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.622 E(kin)=40.611 temperature=3.262 | | Etotal =45.731 grad(E)=0.250 E(BOND)=46.781 E(ANGL)=31.383 | | E(DIHE)=6.701 E(IMPR)=8.495 E(VDW )=41.157 E(ELEC)=36.815 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=7.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1627.239 E(kin)=6234.226 temperature=500.711 | | Etotal =-7861.465 grad(E)=35.399 E(BOND)=2007.769 E(ANGL)=1566.523 | | E(DIHE)=1026.413 E(IMPR)=142.382 E(VDW )=737.786 E(ELEC)=-13390.843 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=43.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=362.813 E(kin)=48.164 temperature=3.868 | | Etotal =361.625 grad(E)=0.549 E(BOND)=72.460 E(ANGL)=43.108 | | E(DIHE)=78.404 E(IMPR)=11.190 E(VDW )=86.210 E(ELEC)=262.877 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=8.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 446474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1987.552 E(kin)=6192.698 temperature=497.376 | | Etotal =-8180.250 grad(E)=35.241 E(BOND)=1963.197 E(ANGL)=1574.260 | | E(DIHE)=963.736 E(IMPR)=139.392 E(VDW )=692.410 E(ELEC)=-13569.359 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=51.619 | | 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)=-2023.390 E(kin)=6222.622 temperature=499.779 | | Etotal =-8246.012 grad(E)=34.971 E(BOND)=1956.837 E(ANGL)=1527.736 | | E(DIHE)=967.340 E(IMPR)=143.065 E(VDW )=666.977 E(ELEC)=-13556.560 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=44.605 | | 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)=30.335 E(kin)=36.407 temperature=2.924 | | Etotal =47.078 grad(E)=0.252 E(BOND)=41.302 E(ANGL)=23.514 | | E(DIHE)=5.075 E(IMPR)=5.092 E(VDW )=50.780 E(ELEC)=36.260 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=9.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1651.998 E(kin)=6233.501 temperature=500.653 | | Etotal =-7885.499 grad(E)=35.372 E(BOND)=2004.585 E(ANGL)=1564.099 | | E(DIHE)=1022.721 E(IMPR)=142.424 E(VDW )=733.361 E(ELEC)=-13401.200 | | E(HARM)=0.000 E(CDIH)=4.481 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=364.225 E(kin)=47.598 temperature=3.823 | | Etotal =362.495 grad(E)=0.546 E(BOND)=71.978 E(ANGL)=43.184 | | E(DIHE)=77.260 E(IMPR)=10.910 E(VDW )=86.155 E(ELEC)=257.830 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=8.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 450303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2168.401 E(kin)=6226.322 temperature=500.076 | | Etotal =-8394.723 grad(E)=35.072 E(BOND)=1920.145 E(ANGL)=1519.178 | | E(DIHE)=975.457 E(IMPR)=131.980 E(VDW )=639.796 E(ELEC)=-13644.373 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=57.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.863 E(kin)=6248.890 temperature=501.889 | | Etotal =-8318.753 grad(E)=34.972 E(BOND)=1959.802 E(ANGL)=1523.690 | | E(DIHE)=962.033 E(IMPR)=141.857 E(VDW )=700.563 E(ELEC)=-13653.222 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=42.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.156 E(kin)=30.448 temperature=2.446 | | Etotal =60.255 grad(E)=0.218 E(BOND)=36.828 E(ANGL)=21.424 | | E(DIHE)=6.571 E(IMPR)=3.623 E(VDW )=27.691 E(ELEC)=52.470 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1676.579 E(kin)=6234.406 temperature=500.726 | | Etotal =-7910.985 grad(E)=35.349 E(BOND)=2001.951 E(ANGL)=1561.722 | | E(DIHE)=1019.151 E(IMPR)=142.391 E(VDW )=731.431 E(ELEC)=-13416.025 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=43.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=366.975 E(kin)=46.903 temperature=3.767 | | Etotal =366.441 grad(E)=0.540 E(BOND)=71.182 E(ANGL)=43.273 | | E(DIHE)=76.318 E(IMPR)=10.622 E(VDW )=84.206 E(ELEC)=257.380 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=8.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2267.083 E(kin)=6240.935 temperature=501.250 | | Etotal =-8508.018 grad(E)=34.435 E(BOND)=1841.933 E(ANGL)=1467.315 | | E(DIHE)=976.630 E(IMPR)=125.274 E(VDW )=587.059 E(ELEC)=-13559.544 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2193.829 E(kin)=6236.434 temperature=500.888 | | Etotal =-8430.263 grad(E)=34.704 E(BOND)=1934.729 E(ANGL)=1505.909 | | E(DIHE)=970.490 E(IMPR)=135.935 E(VDW )=598.968 E(ELEC)=-13624.822 | | E(HARM)=0.000 E(CDIH)=5.142 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)=36.977 E(kin)=30.845 temperature=2.477 | | Etotal =51.588 grad(E)=0.158 E(BOND)=42.217 E(ANGL)=40.762 | | E(DIHE)=5.593 E(IMPR)=8.456 E(VDW )=21.639 E(ELEC)=41.190 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=4.533 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1705.315 E(kin)=6234.519 temperature=500.735 | | Etotal =-7939.833 grad(E)=35.313 E(BOND)=1998.216 E(ANGL)=1558.621 | | E(DIHE)=1016.448 E(IMPR)=142.032 E(VDW )=724.072 E(ELEC)=-13427.625 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=43.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=375.903 E(kin)=46.160 temperature=3.707 | | Etotal =375.653 grad(E)=0.547 E(BOND)=71.565 E(ANGL)=44.992 | | E(DIHE)=75.012 E(IMPR)=10.616 E(VDW )=87.427 E(ELEC)=254.845 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=8.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2064.640 E(kin)=6224.987 temperature=499.969 | | Etotal =-8289.628 grad(E)=34.949 E(BOND)=1925.280 E(ANGL)=1545.844 | | E(DIHE)=965.269 E(IMPR)=130.630 E(VDW )=551.534 E(ELEC)=-13441.354 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=30.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2151.311 E(kin)=6200.893 temperature=498.034 | | Etotal =-8352.204 grad(E)=34.810 E(BOND)=1932.336 E(ANGL)=1529.094 | | E(DIHE)=970.618 E(IMPR)=133.806 E(VDW )=575.981 E(ELEC)=-13544.782 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=47.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.682 E(kin)=32.315 temperature=2.595 | | Etotal =60.338 grad(E)=0.226 E(BOND)=38.467 E(ANGL)=28.317 | | E(DIHE)=6.526 E(IMPR)=5.521 E(VDW )=22.684 E(ELEC)=47.438 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=7.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1728.788 E(kin)=6232.749 temperature=500.592 | | Etotal =-7961.537 grad(E)=35.287 E(BOND)=1994.749 E(ANGL)=1557.067 | | E(DIHE)=1014.036 E(IMPR)=141.599 E(VDW )=716.278 E(ELEC)=-13433.791 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=44.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=379.444 E(kin)=46.152 temperature=3.707 | | Etotal =377.304 grad(E)=0.546 E(BOND)=71.738 E(ANGL)=44.759 | | E(DIHE)=73.741 E(IMPR)=10.571 E(VDW )=91.442 E(ELEC)=249.661 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2243.231 E(kin)=6163.714 temperature=495.048 | | Etotal =-8406.945 grad(E)=34.933 E(BOND)=1929.907 E(ANGL)=1493.361 | | E(DIHE)=942.129 E(IMPR)=132.407 E(VDW )=692.892 E(ELEC)=-13649.979 | | E(HARM)=0.000 E(CDIH)=9.624 E(NCS )=0.000 E(NOE )=42.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.380 E(kin)=6246.001 temperature=501.657 | | Etotal =-8383.381 grad(E)=34.808 E(BOND)=1943.230 E(ANGL)=1525.234 | | E(DIHE)=952.758 E(IMPR)=133.577 E(VDW )=638.888 E(ELEC)=-13620.194 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=36.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.879 E(kin)=35.526 temperature=2.853 | | Etotal =68.621 grad(E)=0.192 E(BOND)=30.176 E(ANGL)=28.133 | | E(DIHE)=8.678 E(IMPR)=6.002 E(VDW )=33.889 E(ELEC)=88.348 | | E(HARM)=0.000 E(CDIH)=2.857 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1749.218 E(kin)=6233.411 temperature=500.646 | | Etotal =-7982.629 grad(E)=35.263 E(BOND)=1992.173 E(ANGL)=1555.475 | | E(DIHE)=1010.972 E(IMPR)=141.198 E(VDW )=712.408 E(ELEC)=-13443.111 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=43.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=380.627 E(kin)=45.770 temperature=3.676 | | Etotal =379.379 grad(E)=0.544 E(BOND)=71.138 E(ANGL)=44.620 | | E(DIHE)=73.129 E(IMPR)=10.537 E(VDW )=91.025 E(ELEC)=247.497 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=8.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2237.991 E(kin)=6230.176 temperature=500.386 | | Etotal =-8468.167 grad(E)=34.604 E(BOND)=1908.649 E(ANGL)=1455.394 | | E(DIHE)=962.060 E(IMPR)=135.569 E(VDW )=568.802 E(ELEC)=-13533.881 | | E(HARM)=0.000 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=34.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.155 E(kin)=6226.042 temperature=500.054 | | Etotal =-8428.197 grad(E)=34.739 E(BOND)=1935.276 E(ANGL)=1510.724 | | E(DIHE)=951.827 E(IMPR)=132.259 E(VDW )=622.701 E(ELEC)=-13628.391 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=42.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.566 E(kin)=42.236 temperature=3.392 | | Etotal =54.094 grad(E)=0.339 E(BOND)=40.777 E(ANGL)=36.308 | | E(DIHE)=7.779 E(IMPR)=4.623 E(VDW )=47.810 E(ELEC)=45.513 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=6.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1770.786 E(kin)=6233.060 temperature=500.617 | | Etotal =-8003.847 grad(E)=35.238 E(BOND)=1989.464 E(ANGL)=1553.344 | | E(DIHE)=1008.155 E(IMPR)=140.772 E(VDW )=708.137 E(ELEC)=-13451.934 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=43.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=383.856 E(kin)=45.635 temperature=3.665 | | Etotal =382.385 grad(E)=0.548 E(BOND)=71.032 E(ANGL)=45.274 | | E(DIHE)=72.490 E(IMPR)=10.506 E(VDW )=91.459 E(ELEC)=244.935 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=8.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2222.387 E(kin)=6267.570 temperature=503.389 | | Etotal =-8489.957 grad(E)=34.554 E(BOND)=1935.865 E(ANGL)=1494.229 | | E(DIHE)=965.712 E(IMPR)=139.850 E(VDW )=488.699 E(ELEC)=-13561.279 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=41.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2211.440 E(kin)=6224.443 temperature=499.925 | | Etotal =-8435.884 grad(E)=34.714 E(BOND)=1939.112 E(ANGL)=1510.428 | | E(DIHE)=957.085 E(IMPR)=141.975 E(VDW )=546.147 E(ELEC)=-13579.136 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=43.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.019 E(kin)=41.369 temperature=3.323 | | Etotal =48.942 grad(E)=0.256 E(BOND)=29.767 E(ANGL)=29.657 | | E(DIHE)=5.982 E(IMPR)=3.598 E(VDW )=25.857 E(ELEC)=34.533 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1790.816 E(kin)=6232.669 temperature=500.586 | | Etotal =-8023.485 grad(E)=35.214 E(BOND)=1987.175 E(ANGL)=1551.394 | | E(DIHE)=1005.834 E(IMPR)=140.827 E(VDW )=700.773 E(ELEC)=-13457.716 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=43.640 | | 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 1100 steps ----------------------- | E(kin)+E(total)=386.160 E(kin)=45.485 temperature=3.653 | | Etotal =384.421 grad(E)=0.549 E(BOND)=70.474 E(ANGL)=45.568 | | E(DIHE)=71.629 E(IMPR)=10.296 E(VDW )=95.674 E(ELEC)=240.879 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=8.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2206.735 E(kin)=6210.691 temperature=498.821 | | Etotal =-8417.426 grad(E)=34.571 E(BOND)=1940.701 E(ANGL)=1524.825 | | E(DIHE)=968.340 E(IMPR)=142.982 E(VDW )=590.119 E(ELEC)=-13629.680 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=40.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2203.576 E(kin)=6221.932 temperature=499.724 | | Etotal =-8425.508 grad(E)=34.749 E(BOND)=1939.381 E(ANGL)=1501.056 | | E(DIHE)=963.204 E(IMPR)=142.388 E(VDW )=525.642 E(ELEC)=-13546.551 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=45.720 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.093 E(kin)=35.831 temperature=2.878 | | Etotal =38.644 grad(E)=0.314 E(BOND)=36.121 E(ANGL)=31.301 | | E(DIHE)=6.703 E(IMPR)=3.994 E(VDW )=51.188 E(ELEC)=56.763 | | E(HARM)=0.000 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1808.762 E(kin)=6232.202 temperature=500.549 | | Etotal =-8040.964 grad(E)=35.194 E(BOND)=1985.097 E(ANGL)=1549.205 | | E(DIHE)=1003.980 E(IMPR)=140.895 E(VDW )=693.159 E(ELEC)=-13461.578 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=43.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=386.959 E(kin)=45.162 temperature=3.627 | | Etotal =384.890 grad(E)=0.549 E(BOND)=70.017 E(ANGL)=46.197 | | E(DIHE)=70.606 E(IMPR)=10.109 E(VDW )=100.722 E(ELEC)=236.576 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=8.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2224.054 E(kin)=6339.345 temperature=509.154 | | Etotal =-8563.400 grad(E)=34.660 E(BOND)=1925.706 E(ANGL)=1512.314 | | E(DIHE)=954.628 E(IMPR)=144.182 E(VDW )=569.524 E(ELEC)=-13719.539 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=45.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2163.280 E(kin)=6231.641 temperature=500.503 | | Etotal =-8394.920 grad(E)=34.829 E(BOND)=1946.910 E(ANGL)=1521.097 | | E(DIHE)=965.451 E(IMPR)=146.385 E(VDW )=596.815 E(ELEC)=-13617.422 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=41.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.928 E(kin)=49.491 temperature=3.975 | | Etotal =57.344 grad(E)=0.340 E(BOND)=41.665 E(ANGL)=36.051 | | E(DIHE)=8.828 E(IMPR)=5.956 E(VDW )=32.544 E(ELEC)=57.064 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=6.656 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1823.534 E(kin)=6232.179 temperature=500.547 | | Etotal =-8055.712 grad(E)=35.178 E(BOND)=1983.506 E(ANGL)=1548.034 | | E(DIHE)=1002.375 E(IMPR)=141.124 E(VDW )=689.145 E(ELEC)=-13468.072 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=43.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=385.400 E(kin)=45.350 temperature=3.642 | | Etotal =383.546 grad(E)=0.547 E(BOND)=69.488 E(ANGL)=46.162 | | E(DIHE)=69.570 E(IMPR)=10.031 E(VDW )=100.683 E(ELEC)=233.969 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=8.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2335.602 E(kin)=6264.292 temperature=503.126 | | Etotal =-8599.894 grad(E)=34.358 E(BOND)=1949.427 E(ANGL)=1469.582 | | E(DIHE)=946.170 E(IMPR)=160.042 E(VDW )=652.628 E(ELEC)=-13825.606 | | E(HARM)=0.000 E(CDIH)=0.393 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2259.929 E(kin)=6236.412 temperature=500.887 | | Etotal =-8496.341 grad(E)=34.673 E(BOND)=1934.355 E(ANGL)=1536.959 | | E(DIHE)=945.378 E(IMPR)=148.849 E(VDW )=658.387 E(ELEC)=-13761.617 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=37.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.180 E(kin)=36.417 temperature=2.925 | | Etotal =53.697 grad(E)=0.218 E(BOND)=34.351 E(ANGL)=27.753 | | E(DIHE)=4.557 E(IMPR)=10.753 E(VDW )=40.206 E(ELEC)=44.603 | | E(HARM)=0.000 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=7.633 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1840.989 E(kin)=6232.348 temperature=500.560 | | Etotal =-8073.337 grad(E)=35.158 E(BOND)=1981.540 E(ANGL)=1547.591 | | E(DIHE)=1000.095 E(IMPR)=141.433 E(VDW )=687.914 E(ELEC)=-13479.814 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=43.392 | | 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 1250 steps ----------------------- | E(kin)+E(total)=387.232 E(kin)=45.035 temperature=3.617 | | Etotal =385.739 grad(E)=0.547 E(BOND)=69.105 E(ANGL)=45.620 | | E(DIHE)=69.079 E(IMPR)=10.174 E(VDW )=99.159 E(ELEC)=236.517 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2272.414 E(kin)=6267.545 temperature=503.387 | | Etotal =-8539.959 grad(E)=34.260 E(BOND)=1938.338 E(ANGL)=1506.933 | | E(DIHE)=960.010 E(IMPR)=138.660 E(VDW )=683.721 E(ELEC)=-13801.647 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=32.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2286.147 E(kin)=6217.453 temperature=499.364 | | Etotal =-8503.601 grad(E)=34.684 E(BOND)=1938.919 E(ANGL)=1532.944 | | E(DIHE)=953.331 E(IMPR)=141.203 E(VDW )=675.282 E(ELEC)=-13798.052 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=47.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.261 E(kin)=38.592 temperature=3.100 | | Etotal =47.182 grad(E)=0.233 E(BOND)=24.960 E(ANGL)=32.461 | | E(DIHE)=5.490 E(IMPR)=4.236 E(VDW )=22.848 E(ELEC)=28.114 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=10.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1858.111 E(kin)=6231.775 temperature=500.514 | | Etotal =-8089.886 grad(E)=35.140 E(BOND)=1979.901 E(ANGL)=1547.028 | | E(DIHE)=998.297 E(IMPR)=141.424 E(VDW )=687.429 E(ELEC)=-13492.054 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=43.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=389.312 E(kin)=44.896 temperature=3.606 | | Etotal =387.303 grad(E)=0.546 E(BOND)=68.432 E(ANGL)=45.273 | | E(DIHE)=68.341 E(IMPR)=10.011 E(VDW )=97.367 E(ELEC)=239.926 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=8.255 | | 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 478676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2307.971 E(kin)=6171.009 temperature=495.634 | | Etotal =-8478.980 grad(E)=34.605 E(BOND)=1969.845 E(ANGL)=1473.944 | | E(DIHE)=940.762 E(IMPR)=159.791 E(VDW )=576.676 E(ELEC)=-13648.533 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=45.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.055 E(kin)=6227.879 temperature=500.201 | | Etotal =-8491.933 grad(E)=34.700 E(BOND)=1931.330 E(ANGL)=1522.241 | | E(DIHE)=952.217 E(IMPR)=142.922 E(VDW )=613.912 E(ELEC)=-13699.027 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=40.419 | | 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)=22.749 E(kin)=33.047 temperature=2.654 | | Etotal =39.760 grad(E)=0.269 E(BOND)=30.649 E(ANGL)=24.333 | | E(DIHE)=5.410 E(IMPR)=7.263 E(VDW )=73.618 E(ELEC)=71.873 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=5.315 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1873.146 E(kin)=6231.631 temperature=500.503 | | Etotal =-8104.777 grad(E)=35.124 E(BOND)=1978.102 E(ANGL)=1546.110 | | E(DIHE)=996.590 E(IMPR)=141.479 E(VDW )=684.706 E(ELEC)=-13499.719 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=43.449 | | 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 1350 steps ----------------------- | E(kin)+E(total)=389.675 E(kin)=44.519 temperature=3.576 | | Etotal =387.648 grad(E)=0.544 E(BOND)=68.032 E(ANGL)=44.917 | | E(DIHE)=67.634 E(IMPR)=9.927 E(VDW )=97.585 E(ELEC)=239.064 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=8.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2239.388 E(kin)=6283.019 temperature=504.630 | | Etotal =-8522.407 grad(E)=34.404 E(BOND)=1925.748 E(ANGL)=1493.167 | | E(DIHE)=962.886 E(IMPR)=146.199 E(VDW )=595.101 E(ELEC)=-13682.330 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=32.483 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.714 E(kin)=6219.307 temperature=499.513 | | Etotal =-8461.021 grad(E)=34.700 E(BOND)=1934.050 E(ANGL)=1517.853 | | E(DIHE)=954.284 E(IMPR)=146.782 E(VDW )=574.272 E(ELEC)=-13629.523 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=36.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.459 E(kin)=41.531 temperature=3.336 | | Etotal =42.361 grad(E)=0.364 E(BOND)=30.782 E(ANGL)=37.174 | | E(DIHE)=9.781 E(IMPR)=9.407 E(VDW )=43.852 E(ELEC)=65.861 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=5.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1886.309 E(kin)=6231.191 temperature=500.467 | | Etotal =-8117.500 grad(E)=35.109 E(BOND)=1976.528 E(ANGL)=1545.100 | | E(DIHE)=995.079 E(IMPR)=141.669 E(VDW )=680.762 E(ELEC)=-13504.355 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=43.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=388.741 E(kin)=44.475 temperature=3.572 | | Etotal =386.444 grad(E)=0.545 E(BOND)=67.556 E(ANGL)=44.971 | | E(DIHE)=66.903 E(IMPR)=9.958 E(VDW )=98.343 E(ELEC)=236.317 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=8.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2250.194 E(kin)=6220.751 temperature=499.629 | | Etotal =-8470.946 grad(E)=34.681 E(BOND)=1929.385 E(ANGL)=1536.429 | | E(DIHE)=946.083 E(IMPR)=131.175 E(VDW )=467.343 E(ELEC)=-13538.367 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=48.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.320 E(kin)=6225.479 temperature=500.009 | | Etotal =-8500.799 grad(E)=34.718 E(BOND)=1929.863 E(ANGL)=1518.070 | | E(DIHE)=956.775 E(IMPR)=139.165 E(VDW )=551.131 E(ELEC)=-13638.163 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=37.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.813 E(kin)=41.008 temperature=3.294 | | Etotal =46.563 grad(E)=0.352 E(BOND)=46.831 E(ANGL)=34.717 | | E(DIHE)=6.818 E(IMPR)=9.562 E(VDW )=28.861 E(ELEC)=62.640 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=4.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1899.723 E(kin)=6230.994 temperature=500.451 | | Etotal =-8130.717 grad(E)=35.095 E(BOND)=1974.919 E(ANGL)=1544.168 | | E(DIHE)=993.758 E(IMPR)=141.582 E(VDW )=676.292 E(ELEC)=-13508.969 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=43.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=388.544 E(kin)=44.372 temperature=3.564 | | Etotal =386.207 grad(E)=0.544 E(BOND)=67.487 E(ANGL)=44.928 | | E(DIHE)=66.122 E(IMPR)=9.955 E(VDW )=99.629 E(ELEC)=233.777 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=8.190 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 479254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2252.243 E(kin)=6195.062 temperature=497.566 | | Etotal =-8447.305 grad(E)=34.878 E(BOND)=1950.461 E(ANGL)=1568.615 | | E(DIHE)=943.436 E(IMPR)=125.159 E(VDW )=673.566 E(ELEC)=-13768.062 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=56.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.456 E(kin)=6226.561 temperature=500.095 | | Etotal =-8494.017 grad(E)=34.651 E(BOND)=1933.659 E(ANGL)=1541.367 | | E(DIHE)=948.482 E(IMPR)=133.207 E(VDW )=566.570 E(ELEC)=-13666.228 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=44.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.591 E(kin)=34.237 temperature=2.750 | | Etotal =36.936 grad(E)=0.275 E(BOND)=37.025 E(ANGL)=34.376 | | E(DIHE)=6.773 E(IMPR)=6.495 E(VDW )=77.182 E(ELEC)=84.209 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=7.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1911.981 E(kin)=6230.846 temperature=500.440 | | Etotal =-8142.827 grad(E)=35.080 E(BOND)=1973.544 E(ANGL)=1544.075 | | E(DIHE)=992.249 E(IMPR)=141.303 E(VDW )=672.634 E(ELEC)=-13514.211 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=43.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=387.688 E(kin)=44.079 temperature=3.540 | | Etotal =385.334 grad(E)=0.543 E(BOND)=67.106 E(ANGL)=44.619 | | E(DIHE)=65.528 E(IMPR)=9.973 E(VDW )=100.904 E(ELEC)=232.084 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=8.170 | | 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 479118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2245.282 E(kin)=6230.297 temperature=500.395 | | Etotal =-8475.578 grad(E)=34.966 E(BOND)=1979.884 E(ANGL)=1516.732 | | E(DIHE)=945.323 E(IMPR)=136.441 E(VDW )=614.029 E(ELEC)=-13718.753 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=45.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.211 E(kin)=6225.619 temperature=500.020 | | Etotal =-8414.829 grad(E)=34.736 E(BOND)=1942.184 E(ANGL)=1562.856 | | E(DIHE)=939.559 E(IMPR)=127.111 E(VDW )=575.509 E(ELEC)=-13611.391 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=45.890 | | 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)=35.403 E(kin)=45.994 temperature=3.694 | | Etotal =55.732 grad(E)=0.332 E(BOND)=39.181 E(ANGL)=34.285 | | E(DIHE)=7.333 E(IMPR)=3.733 E(VDW )=54.302 E(ELEC)=86.826 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=5.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1920.924 E(kin)=6230.677 temperature=500.426 | | Etotal =-8151.601 grad(E)=35.069 E(BOND)=1972.532 E(ANGL)=1544.681 | | E(DIHE)=990.549 E(IMPR)=140.845 E(VDW )=669.501 E(ELEC)=-13517.346 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=43.140 | | 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 1550 steps ----------------------- | E(kin)+E(total)=384.569 E(kin)=44.152 temperature=3.546 | | Etotal =382.233 grad(E)=0.541 E(BOND)=66.620 E(ANGL)=44.447 | | E(DIHE)=65.145 E(IMPR)=10.148 E(VDW )=101.207 E(ELEC)=229.485 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=8.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2376.235 E(kin)=6218.417 temperature=499.441 | | Etotal =-8594.651 grad(E)=34.679 E(BOND)=1917.432 E(ANGL)=1487.973 | | E(DIHE)=948.895 E(IMPR)=132.338 E(VDW )=592.138 E(ELEC)=-13725.951 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=46.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2297.324 E(kin)=6241.427 temperature=501.289 | | Etotal =-8538.751 grad(E)=34.540 E(BOND)=1918.939 E(ANGL)=1506.770 | | E(DIHE)=938.656 E(IMPR)=129.220 E(VDW )=561.912 E(ELEC)=-13639.807 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=40.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.167 E(kin)=36.098 temperature=2.899 | | Etotal =56.359 grad(E)=0.364 E(BOND)=32.987 E(ANGL)=31.300 | | E(DIHE)=5.639 E(IMPR)=6.640 E(VDW )=29.739 E(ELEC)=50.863 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=5.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1932.686 E(kin)=6231.013 temperature=500.453 | | Etotal =-8163.700 grad(E)=35.053 E(BOND)=1970.857 E(ANGL)=1543.496 | | E(DIHE)=988.928 E(IMPR)=140.482 E(VDW )=666.139 E(ELEC)=-13521.173 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=43.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=384.190 E(kin)=43.962 temperature=3.531 | | Etotal =382.326 grad(E)=0.544 E(BOND)=66.487 E(ANGL)=44.587 | | E(DIHE)=64.759 E(IMPR)=10.259 E(VDW )=101.493 E(ELEC)=227.052 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=8.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2234.596 E(kin)=6208.191 temperature=498.620 | | Etotal =-8442.787 grad(E)=34.697 E(BOND)=1914.747 E(ANGL)=1495.940 | | E(DIHE)=949.118 E(IMPR)=132.558 E(VDW )=586.197 E(ELEC)=-13567.657 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=42.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.051 E(kin)=6206.573 temperature=498.490 | | Etotal =-8514.624 grad(E)=34.567 E(BOND)=1923.717 E(ANGL)=1502.372 | | E(DIHE)=943.415 E(IMPR)=132.665 E(VDW )=592.042 E(ELEC)=-13649.287 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=37.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.874 E(kin)=45.000 temperature=3.614 | | Etotal =64.500 grad(E)=0.228 E(BOND)=36.862 E(ANGL)=32.831 | | E(DIHE)=4.653 E(IMPR)=6.484 E(VDW )=40.009 E(ELEC)=57.134 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=5.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1944.061 E(kin)=6230.273 temperature=500.394 | | Etotal =-8174.334 grad(E)=35.038 E(BOND)=1969.429 E(ANGL)=1542.250 | | E(DIHE)=987.548 E(IMPR)=140.245 E(VDW )=663.894 E(ELEC)=-13525.055 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=42.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=383.859 E(kin)=44.193 temperature=3.549 | | Etotal =381.430 grad(E)=0.544 E(BOND)=66.280 E(ANGL)=44.834 | | E(DIHE)=64.251 E(IMPR)=10.253 E(VDW )=100.988 E(ELEC)=224.881 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=8.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2248.364 E(kin)=6270.337 temperature=503.611 | | Etotal =-8518.701 grad(E)=34.384 E(BOND)=1918.423 E(ANGL)=1466.753 | | E(DIHE)=952.926 E(IMPR)=128.132 E(VDW )=433.554 E(ELEC)=-13477.896 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=57.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2189.759 E(kin)=6229.154 temperature=500.304 | | Etotal =-8418.913 grad(E)=34.726 E(BOND)=1936.141 E(ANGL)=1508.432 | | E(DIHE)=953.037 E(IMPR)=130.928 E(VDW )=471.675 E(ELEC)=-13464.558 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=40.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.783 E(kin)=46.014 temperature=3.696 | | Etotal =60.976 grad(E)=0.310 E(BOND)=42.761 E(ANGL)=26.346 | | E(DIHE)=4.214 E(IMPR)=3.137 E(VDW )=52.372 E(ELEC)=73.319 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1951.287 E(kin)=6230.240 temperature=500.391 | | Etotal =-8181.527 grad(E)=35.029 E(BOND)=1968.450 E(ANGL)=1541.255 | | E(DIHE)=986.533 E(IMPR)=139.971 E(VDW )=658.240 E(ELEC)=-13523.276 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=42.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=380.504 E(kin)=44.248 temperature=3.554 | | Etotal =378.189 grad(E)=0.541 E(BOND)=65.948 E(ANGL)=44.766 | | E(DIHE)=63.571 E(IMPR)=10.237 E(VDW )=105.043 E(ELEC)=222.142 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=8.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2258.519 E(kin)=6261.574 temperature=502.908 | | Etotal =-8520.093 grad(E)=34.332 E(BOND)=1860.870 E(ANGL)=1478.820 | | E(DIHE)=948.663 E(IMPR)=136.874 E(VDW )=492.274 E(ELEC)=-13488.585 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=48.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2236.792 E(kin)=6226.131 temperature=500.061 | | Etotal =-8462.923 grad(E)=34.614 E(BOND)=1927.921 E(ANGL)=1503.918 | | E(DIHE)=945.867 E(IMPR)=139.254 E(VDW )=441.298 E(ELEC)=-13470.466 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=45.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.793 E(kin)=36.965 temperature=2.969 | | Etotal =44.575 grad(E)=0.214 E(BOND)=36.373 E(ANGL)=26.095 | | E(DIHE)=7.246 E(IMPR)=7.221 E(VDW )=40.163 E(ELEC)=49.022 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1959.445 E(kin)=6230.122 temperature=500.381 | | Etotal =-8189.567 grad(E)=35.017 E(BOND)=1967.292 E(ANGL)=1540.188 | | E(DIHE)=985.372 E(IMPR)=139.951 E(VDW )=652.042 E(ELEC)=-13521.767 | | E(HARM)=0.000 E(CDIH)=4.493 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=378.065 E(kin)=44.062 temperature=3.539 | | Etotal =375.759 grad(E)=0.539 E(BOND)=65.638 E(ANGL)=44.776 | | E(DIHE)=63.033 E(IMPR)=10.164 E(VDW )=109.868 E(ELEC)=219.278 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2235.064 E(kin)=6217.146 temperature=499.339 | | Etotal =-8452.210 grad(E)=34.667 E(BOND)=1906.052 E(ANGL)=1492.404 | | E(DIHE)=952.881 E(IMPR)=141.992 E(VDW )=640.974 E(ELEC)=-13631.529 | | E(HARM)=0.000 E(CDIH)=9.262 E(NCS )=0.000 E(NOE )=35.753 | | 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)=-2233.130 E(kin)=6222.065 temperature=499.734 | | Etotal =-8455.195 grad(E)=34.584 E(BOND)=1925.628 E(ANGL)=1501.831 | | E(DIHE)=951.547 E(IMPR)=133.722 E(VDW )=549.307 E(ELEC)=-13561.713 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=38.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.048 E(kin)=36.761 temperature=2.953 | | Etotal =38.877 grad(E)=0.324 E(BOND)=38.963 E(ANGL)=29.666 | | E(DIHE)=5.659 E(IMPR)=5.978 E(VDW )=63.172 E(ELEC)=79.703 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=5.103 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1967.047 E(kin)=6229.898 temperature=500.364 | | Etotal =-8196.946 grad(E)=35.005 E(BOND)=1966.135 E(ANGL)=1539.123 | | E(DIHE)=984.432 E(IMPR)=139.778 E(VDW )=649.188 E(ELEC)=-13522.877 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=42.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=375.492 E(kin)=43.895 temperature=3.526 | | Etotal =373.122 grad(E)=0.539 E(BOND)=65.404 E(ANGL)=44.871 | | E(DIHE)=62.407 E(IMPR)=10.123 E(VDW )=110.144 E(ELEC)=216.719 | | E(HARM)=0.000 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=7.995 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 472380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2184.926 E(kin)=6227.885 temperature=500.202 | | Etotal =-8412.811 grad(E)=34.558 E(BOND)=1878.822 E(ANGL)=1485.548 | | E(DIHE)=953.797 E(IMPR)=132.055 E(VDW )=551.524 E(ELEC)=-13475.220 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=56.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2219.982 E(kin)=6219.696 temperature=499.544 | | Etotal =-8439.678 grad(E)=34.539 E(BOND)=1924.740 E(ANGL)=1504.553 | | E(DIHE)=947.921 E(IMPR)=134.460 E(VDW )=580.725 E(ELEC)=-13583.551 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=47.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.079 E(kin)=45.646 temperature=3.666 | | Etotal =53.769 grad(E)=0.208 E(BOND)=42.134 E(ANGL)=24.622 | | E(DIHE)=4.746 E(IMPR)=8.307 E(VDW )=21.874 E(ELEC)=44.100 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1973.883 E(kin)=6229.623 temperature=500.341 | | Etotal =-8203.506 grad(E)=34.992 E(BOND)=1965.016 E(ANGL)=1538.189 | | E(DIHE)=983.445 E(IMPR)=139.634 E(VDW )=647.338 E(ELEC)=-13524.516 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=42.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=372.692 E(kin)=43.975 temperature=3.532 | | Etotal =370.250 grad(E)=0.538 E(BOND)=65.231 E(ANGL)=44.797 | | E(DIHE)=61.847 E(IMPR)=10.115 E(VDW )=109.270 E(ELEC)=214.119 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=8.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2117.556 E(kin)=6172.422 temperature=495.747 | | Etotal =-8289.978 grad(E)=34.939 E(BOND)=1935.995 E(ANGL)=1525.630 | | E(DIHE)=935.037 E(IMPR)=136.392 E(VDW )=528.481 E(ELEC)=-13397.642 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=40.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.670 E(kin)=6216.638 temperature=499.298 | | Etotal =-8377.308 grad(E)=34.568 E(BOND)=1916.863 E(ANGL)=1524.856 | | E(DIHE)=939.579 E(IMPR)=137.001 E(VDW )=487.894 E(ELEC)=-13435.453 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=47.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.965 E(kin)=30.590 temperature=2.457 | | Etotal =41.685 grad(E)=0.252 E(BOND)=34.957 E(ANGL)=32.828 | | E(DIHE)=6.573 E(IMPR)=6.658 E(VDW )=30.977 E(ELEC)=50.512 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=7.175 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1978.799 E(kin)=6229.281 temperature=500.314 | | Etotal =-8208.080 grad(E)=34.981 E(BOND)=1963.749 E(ANGL)=1537.838 | | E(DIHE)=982.291 E(IMPR)=139.565 E(VDW )=643.142 E(ELEC)=-13522.173 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=43.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=368.995 E(kin)=43.725 temperature=3.512 | | Etotal =366.466 grad(E)=0.536 E(BOND)=65.075 E(ANGL)=44.575 | | E(DIHE)=61.440 E(IMPR)=10.048 E(VDW )=110.916 E(ELEC)=211.922 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=8.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2085.326 E(kin)=6195.728 temperature=497.619 | | Etotal =-8281.054 grad(E)=34.666 E(BOND)=1891.531 E(ANGL)=1598.153 | | E(DIHE)=928.791 E(IMPR)=152.999 E(VDW )=476.282 E(ELEC)=-13373.850 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=39.515 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2088.299 E(kin)=6221.649 temperature=499.701 | | Etotal =-8309.948 grad(E)=34.579 E(BOND)=1921.163 E(ANGL)=1541.410 | | E(DIHE)=935.774 E(IMPR)=142.299 E(VDW )=510.822 E(ELEC)=-13403.597 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=36.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.596 E(kin)=36.795 temperature=2.955 | | Etotal =45.311 grad(E)=0.297 E(BOND)=36.103 E(ANGL)=32.728 | | E(DIHE)=6.244 E(IMPR)=5.719 E(VDW )=15.949 E(ELEC)=35.421 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1981.606 E(kin)=6229.085 temperature=500.298 | | Etotal =-8210.692 grad(E)=34.971 E(BOND)=1962.657 E(ANGL)=1537.929 | | E(DIHE)=981.098 E(IMPR)=139.635 E(VDW )=639.749 E(ELEC)=-13519.132 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=42.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=364.678 E(kin)=43.577 temperature=3.500 | | Etotal =362.168 grad(E)=0.535 E(BOND)=64.845 E(ANGL)=44.314 | | E(DIHE)=61.099 E(IMPR)=9.970 E(VDW )=111.494 E(ELEC)=210.102 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=8.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2131.496 E(kin)=6308.176 temperature=506.650 | | Etotal =-8439.672 grad(E)=33.958 E(BOND)=1862.722 E(ANGL)=1513.906 | | E(DIHE)=948.055 E(IMPR)=154.274 E(VDW )=408.987 E(ELEC)=-13364.531 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=33.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2140.535 E(kin)=6232.465 temperature=500.570 | | Etotal =-8373.000 grad(E)=34.470 E(BOND)=1908.848 E(ANGL)=1528.449 | | E(DIHE)=943.292 E(IMPR)=149.679 E(VDW )=430.631 E(ELEC)=-13381.731 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=43.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.676 E(kin)=43.503 temperature=3.494 | | Etotal =48.420 grad(E)=0.360 E(BOND)=47.880 E(ANGL)=27.170 | | E(DIHE)=6.300 E(IMPR)=6.027 E(VDW )=42.494 E(ELEC)=53.481 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=8.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1985.580 E(kin)=6229.170 temperature=500.305 | | Etotal =-8214.749 grad(E)=34.958 E(BOND)=1961.312 E(ANGL)=1537.692 | | E(DIHE)=980.153 E(IMPR)=139.886 E(VDW )=634.521 E(ELEC)=-13515.697 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=42.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=360.979 E(kin)=43.579 temperature=3.500 | | Etotal =358.590 grad(E)=0.537 E(BOND)=65.020 E(ANGL)=43.992 | | E(DIHE)=60.627 E(IMPR)=10.014 E(VDW )=115.027 E(ELEC)=208.736 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=8.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4177 SELRPN: 0 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.00752 -0.01599 0.03855 ang. mom. [amu A/ps] :-421345.29535-137751.52273 33875.02105 kin. ener. [Kcal/mol] : 0.44879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 8950 exclusions, 2702 interactions(1-4) and 6248 GB exclusions NBONDS: found 466746 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)=-1450.938 E(kin)=6282.265 temperature=504.569 | | Etotal =-7733.203 grad(E)=33.658 E(BOND)=1837.213 E(ANGL)=1552.137 | | E(DIHE)=1580.091 E(IMPR)=215.984 E(VDW )=408.987 E(ELEC)=-13364.531 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=33.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1492.390 E(kin)=6237.298 temperature=500.958 | | Etotal =-7729.688 grad(E)=34.359 E(BOND)=1902.769 E(ANGL)=1484.913 | | E(DIHE)=1488.826 E(IMPR)=161.733 E(VDW )=549.016 E(ELEC)=-13358.667 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=38.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1486.541 E(kin)=6230.991 temperature=500.451 | | Etotal =-7717.531 grad(E)=34.742 E(BOND)=1913.221 E(ANGL)=1510.366 | | E(DIHE)=1517.465 E(IMPR)=175.815 E(VDW )=445.059 E(ELEC)=-13328.260 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=44.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.147 E(kin)=68.035 temperature=5.464 | | Etotal =83.539 grad(E)=0.628 E(BOND)=49.521 E(ANGL)=52.601 | | E(DIHE)=19.580 E(IMPR)=15.587 E(VDW )=44.045 E(ELEC)=29.964 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1536.039 E(kin)=6215.632 temperature=499.218 | | Etotal =-7751.671 grad(E)=34.523 E(BOND)=1887.141 E(ANGL)=1498.810 | | E(DIHE)=1502.817 E(IMPR)=160.178 E(VDW )=483.914 E(ELEC)=-13329.354 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=39.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1511.637 E(kin)=6230.563 temperature=500.417 | | Etotal =-7742.200 grad(E)=34.697 E(BOND)=1918.657 E(ANGL)=1504.865 | | E(DIHE)=1500.368 E(IMPR)=163.630 E(VDW )=556.260 E(ELEC)=-13434.061 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=42.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.444 E(kin)=49.624 temperature=3.986 | | Etotal =59.015 grad(E)=0.502 E(BOND)=38.686 E(ANGL)=36.629 | | E(DIHE)=9.001 E(IMPR)=1.922 E(VDW )=49.775 E(ELEC)=42.668 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=3.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1499.089 E(kin)=6230.777 temperature=500.434 | | Etotal =-7729.866 grad(E)=34.719 E(BOND)=1915.939 E(ANGL)=1507.616 | | E(DIHE)=1508.916 E(IMPR)=169.722 E(VDW )=500.660 E(ELEC)=-13381.160 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=43.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=44.849 E(kin)=59.546 temperature=4.783 | | Etotal =73.369 grad(E)=0.569 E(BOND)=44.518 E(ANGL)=45.408 | | E(DIHE)=17.472 E(IMPR)=12.667 E(VDW )=72.803 E(ELEC)=64.480 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=6.929 | | 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 468207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1533.079 E(kin)=6217.283 temperature=499.350 | | Etotal =-7750.361 grad(E)=34.603 E(BOND)=1852.986 E(ANGL)=1536.390 | | E(DIHE)=1493.149 E(IMPR)=161.835 E(VDW )=439.383 E(ELEC)=-13285.171 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=49.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1507.396 E(kin)=6225.742 temperature=500.030 | | Etotal =-7733.138 grad(E)=34.661 E(BOND)=1913.956 E(ANGL)=1508.472 | | E(DIHE)=1496.249 E(IMPR)=167.034 E(VDW )=442.256 E(ELEC)=-13308.132 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=42.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.157 E(kin)=46.816 temperature=3.760 | | Etotal =58.181 grad(E)=0.409 E(BOND)=42.776 E(ANGL)=30.964 | | E(DIHE)=10.430 E(IMPR)=6.599 E(VDW )=39.458 E(ELEC)=69.072 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=4.723 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1501.858 E(kin)=6229.099 temperature=500.299 | | Etotal =-7730.957 grad(E)=34.700 E(BOND)=1915.278 E(ANGL)=1507.901 | | E(DIHE)=1504.694 E(IMPR)=168.826 E(VDW )=481.192 E(ELEC)=-13356.818 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=42.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=42.333 E(kin)=55.678 temperature=4.472 | | Etotal =68.698 grad(E)=0.522 E(BOND)=43.955 E(ANGL)=41.162 | | E(DIHE)=16.596 E(IMPR)=11.094 E(VDW )=69.358 E(ELEC)=74.479 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=6.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1564.273 E(kin)=6177.012 temperature=496.116 | | Etotal =-7741.285 grad(E)=34.874 E(BOND)=1877.010 E(ANGL)=1530.493 | | E(DIHE)=1491.180 E(IMPR)=165.194 E(VDW )=488.831 E(ELEC)=-13350.560 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=50.537 | | 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)=-1523.661 E(kin)=6229.127 temperature=500.302 | | Etotal =-7752.788 grad(E)=34.697 E(BOND)=1909.376 E(ANGL)=1513.229 | | E(DIHE)=1493.475 E(IMPR)=161.177 E(VDW )=481.491 E(ELEC)=-13360.169 | | E(HARM)=0.000 E(CDIH)=5.542 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.470 E(kin)=32.873 temperature=2.640 | | Etotal =37.643 grad(E)=0.253 E(BOND)=43.142 E(ANGL)=25.316 | | E(DIHE)=5.926 E(IMPR)=11.234 E(VDW )=36.182 E(ELEC)=56.595 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=10.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1507.309 E(kin)=6229.106 temperature=500.300 | | Etotal =-7736.414 grad(E)=34.699 E(BOND)=1913.803 E(ANGL)=1509.233 | | E(DIHE)=1501.889 E(IMPR)=166.914 E(VDW )=481.266 E(ELEC)=-13357.656 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=42.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=38.743 E(kin)=50.943 temperature=4.092 | | Etotal =63.112 grad(E)=0.469 E(BOND)=43.828 E(ANGL)=37.898 | | E(DIHE)=15.458 E(IMPR)=11.612 E(VDW )=62.731 E(ELEC)=70.450 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=7.518 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.00187 -0.03111 0.00822 ang. mom. [amu A/ps] : -72234.57948 244149.04350 150152.32187 kin. ener. [Kcal/mol] : 0.25930 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-1685.157 E(kin)=5977.728 temperature=480.110 | | Etotal =-7662.885 grad(E)=34.534 E(BOND)=1851.275 E(ANGL)=1568.551 | | E(DIHE)=1491.180 E(IMPR)=231.272 E(VDW )=488.831 E(ELEC)=-13350.560 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=50.537 | | 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 470573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2064.725 E(kin)=5919.430 temperature=475.428 | | Etotal =-7984.155 grad(E)=34.083 E(BOND)=1818.820 E(ANGL)=1448.468 | | E(DIHE)=1478.829 E(IMPR)=187.363 E(VDW )=465.653 E(ELEC)=-13449.766 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=59.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1982.320 E(kin)=5959.695 temperature=478.662 | | Etotal =-7942.015 grad(E)=34.196 E(BOND)=1875.949 E(ANGL)=1469.306 | | E(DIHE)=1482.365 E(IMPR)=195.957 E(VDW )=485.601 E(ELEC)=-13496.770 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=40.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.259 E(kin)=56.061 temperature=4.503 | | Etotal =90.558 grad(E)=0.257 E(BOND)=47.261 E(ANGL)=39.594 | | E(DIHE)=8.914 E(IMPR)=15.813 E(VDW )=26.141 E(ELEC)=58.233 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=8.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2158.390 E(kin)=5932.733 temperature=476.496 | | Etotal =-8091.123 grad(E)=34.158 E(BOND)=1788.448 E(ANGL)=1510.687 | | E(DIHE)=1478.393 E(IMPR)=186.663 E(VDW )=541.890 E(ELEC)=-13646.435 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=45.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.471 E(kin)=5927.346 temperature=476.064 | | Etotal =-7984.817 grad(E)=34.035 E(BOND)=1868.893 E(ANGL)=1452.145 | | E(DIHE)=1491.755 E(IMPR)=191.266 E(VDW )=528.480 E(ELEC)=-13568.750 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=47.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.387 E(kin)=45.288 temperature=3.637 | | Etotal =66.983 grad(E)=0.224 E(BOND)=34.710 E(ANGL)=35.789 | | E(DIHE)=11.701 E(IMPR)=8.252 E(VDW )=31.494 E(ELEC)=77.129 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=7.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2019.896 E(kin)=5943.520 temperature=477.363 | | Etotal =-7963.416 grad(E)=34.115 E(BOND)=1872.421 E(ANGL)=1460.725 | | E(DIHE)=1487.060 E(IMPR)=193.611 E(VDW )=507.040 E(ELEC)=-13532.760 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=43.814 | | 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 100 steps ----------------------- | E(kin)+E(total)=100.222 E(kin)=53.465 temperature=4.294 | | Etotal =82.473 grad(E)=0.254 E(BOND)=41.613 E(ANGL)=38.703 | | E(DIHE)=11.412 E(IMPR)=12.829 E(VDW )=36.018 E(ELEC)=77.235 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=8.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2084.318 E(kin)=5924.323 temperature=475.821 | | Etotal =-8008.641 grad(E)=33.778 E(BOND)=1768.628 E(ANGL)=1494.157 | | E(DIHE)=1508.344 E(IMPR)=184.509 E(VDW )=544.583 E(ELEC)=-13559.000 | | E(HARM)=0.000 E(CDIH)=14.182 E(NCS )=0.000 E(NOE )=35.956 | | 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)=-2128.896 E(kin)=5903.253 temperature=474.128 | | Etotal =-8032.149 grad(E)=33.948 E(BOND)=1859.317 E(ANGL)=1446.905 | | E(DIHE)=1488.168 E(IMPR)=194.687 E(VDW )=524.617 E(ELEC)=-13596.613 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=44.545 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.506 E(kin)=34.725 temperature=2.789 | | Etotal =40.242 grad(E)=0.275 E(BOND)=41.887 E(ANGL)=30.925 | | E(DIHE)=10.630 E(IMPR)=4.492 E(VDW )=16.221 E(ELEC)=33.612 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=4.972 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2056.229 E(kin)=5930.098 temperature=476.285 | | Etotal =-7986.327 grad(E)=34.060 E(BOND)=1868.053 E(ANGL)=1456.118 | | E(DIHE)=1487.429 E(IMPR)=193.970 E(VDW )=512.899 E(ELEC)=-13554.044 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=44.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.496 E(kin)=51.652 temperature=4.149 | | Etotal =78.257 grad(E)=0.273 E(BOND)=42.160 E(ANGL)=36.876 | | E(DIHE)=11.169 E(IMPR)=10.803 E(VDW )=31.956 E(ELEC)=72.522 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=7.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2118.596 E(kin)=5934.208 temperature=476.615 | | Etotal =-8052.804 grad(E)=33.612 E(BOND)=1798.303 E(ANGL)=1421.100 | | E(DIHE)=1500.768 E(IMPR)=196.814 E(VDW )=486.418 E(ELEC)=-13497.652 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=38.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2119.058 E(kin)=5918.679 temperature=475.367 | | Etotal =-8037.737 grad(E)=33.927 E(BOND)=1855.375 E(ANGL)=1447.683 | | E(DIHE)=1490.989 E(IMPR)=178.101 E(VDW )=551.240 E(ELEC)=-13603.145 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=37.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.885 E(kin)=34.171 temperature=2.744 | | Etotal =39.950 grad(E)=0.341 E(BOND)=37.324 E(ANGL)=35.282 | | E(DIHE)=11.216 E(IMPR)=9.462 E(VDW )=28.051 E(ELEC)=48.271 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=5.322 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2071.936 E(kin)=5927.243 temperature=476.055 | | Etotal =-7999.180 grad(E)=34.026 E(BOND)=1864.883 E(ANGL)=1454.010 | | E(DIHE)=1488.319 E(IMPR)=190.003 E(VDW )=522.484 E(ELEC)=-13566.319 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=42.512 | | 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 200 steps ----------------------- | E(kin)+E(total)=89.577 E(kin)=48.139 temperature=3.866 | | Etotal =74.079 grad(E)=0.297 E(BOND)=41.370 E(ANGL)=36.666 | | E(DIHE)=11.287 E(IMPR)=12.535 E(VDW )=35.189 E(ELEC)=70.563 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=7.776 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.02374 -0.00509 0.07075 ang. mom. [amu A/ps] : 185833.55782 256455.60152 -64476.92668 kin. ener. [Kcal/mol] : 1.39631 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-2367.299 E(kin)=5600.678 temperature=449.827 | | Etotal =-7967.977 grad(E)=33.283 E(BOND)=1771.311 E(ANGL)=1454.194 | | E(DIHE)=1500.768 E(IMPR)=275.539 E(VDW )=486.418 E(ELEC)=-13497.652 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=38.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2731.664 E(kin)=5698.231 temperature=457.662 | | Etotal =-8429.894 grad(E)=32.594 E(BOND)=1735.813 E(ANGL)=1378.591 | | E(DIHE)=1506.328 E(IMPR)=215.735 E(VDW )=528.564 E(ELEC)=-13827.524 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=28.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2591.182 E(kin)=5650.099 temperature=453.796 | | Etotal =-8241.281 grad(E)=32.883 E(BOND)=1772.705 E(ANGL)=1400.893 | | E(DIHE)=1497.303 E(IMPR)=217.296 E(VDW )=529.915 E(ELEC)=-13702.552 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=39.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.638 E(kin)=38.863 temperature=3.121 | | Etotal =94.286 grad(E)=0.241 E(BOND)=40.272 E(ANGL)=22.517 | | E(DIHE)=9.786 E(IMPR)=17.132 E(VDW )=24.790 E(ELEC)=90.053 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=9.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2910.856 E(kin)=5560.861 temperature=446.629 | | Etotal =-8471.716 grad(E)=32.615 E(BOND)=1749.922 E(ANGL)=1390.449 | | E(DIHE)=1480.670 E(IMPR)=208.129 E(VDW )=648.689 E(ELEC)=-13986.314 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=33.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2876.570 E(kin)=5621.019 temperature=451.460 | | Etotal =-8497.589 grad(E)=32.506 E(BOND)=1754.300 E(ANGL)=1352.574 | | E(DIHE)=1487.792 E(IMPR)=207.074 E(VDW )=614.020 E(ELEC)=-13959.610 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=42.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.865 E(kin)=38.581 temperature=3.099 | | Etotal =40.440 grad(E)=0.183 E(BOND)=41.907 E(ANGL)=26.215 | | E(DIHE)=5.634 E(IMPR)=6.854 E(VDW )=45.043 E(ELEC)=58.963 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=6.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2733.876 E(kin)=5635.559 temperature=452.628 | | Etotal =-8369.435 grad(E)=32.695 E(BOND)=1763.502 E(ANGL)=1376.734 | | E(DIHE)=1492.548 E(IMPR)=212.185 E(VDW )=571.968 E(ELEC)=-13831.081 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=40.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.049 E(kin)=41.362 temperature=3.322 | | Etotal =147.262 grad(E)=0.285 E(BOND)=42.116 E(ANGL)=34.362 | | E(DIHE)=9.293 E(IMPR)=14.013 E(VDW )=55.589 E(ELEC)=149.375 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=8.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2939.760 E(kin)=5596.384 temperature=449.482 | | Etotal =-8536.144 grad(E)=32.846 E(BOND)=1751.264 E(ANGL)=1408.893 | | E(DIHE)=1482.785 E(IMPR)=206.682 E(VDW )=604.346 E(ELEC)=-14036.651 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=44.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2900.924 E(kin)=5608.653 temperature=450.467 | | Etotal =-8509.577 grad(E)=32.528 E(BOND)=1750.869 E(ANGL)=1347.139 | | E(DIHE)=1495.906 E(IMPR)=210.968 E(VDW )=595.260 E(ELEC)=-13955.340 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=41.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.112 E(kin)=41.442 temperature=3.329 | | Etotal =43.941 grad(E)=0.292 E(BOND)=31.619 E(ANGL)=29.336 | | E(DIHE)=8.458 E(IMPR)=7.929 E(VDW )=37.473 E(ELEC)=35.345 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=4.144 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2789.558 E(kin)=5626.590 temperature=451.908 | | Etotal =-8416.149 grad(E)=32.639 E(BOND)=1759.291 E(ANGL)=1366.869 | | E(DIHE)=1493.667 E(IMPR)=211.779 E(VDW )=579.732 E(ELEC)=-13872.501 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=41.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.296 E(kin)=43.289 temperature=3.477 | | Etotal =139.518 grad(E)=0.298 E(BOND)=39.385 E(ANGL)=35.619 | | E(DIHE)=9.161 E(IMPR)=12.337 E(VDW )=51.465 E(ELEC)=136.831 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=7.242 | | 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 474737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2871.320 E(kin)=5576.494 temperature=447.884 | | Etotal =-8447.814 grad(E)=33.002 E(BOND)=1806.882 E(ANGL)=1374.350 | | E(DIHE)=1516.428 E(IMPR)=223.989 E(VDW )=619.843 E(ELEC)=-14034.380 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=41.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2954.138 E(kin)=5593.866 temperature=449.280 | | Etotal =-8548.004 grad(E)=32.481 E(BOND)=1744.083 E(ANGL)=1364.585 | | E(DIHE)=1495.383 E(IMPR)=213.873 E(VDW )=616.173 E(ELEC)=-14028.917 | | E(HARM)=0.000 E(CDIH)=3.883 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 50 steps ----------------------- | E(kin)+E(total)=41.248 E(kin)=40.451 temperature=3.249 | | Etotal =62.825 grad(E)=0.316 E(BOND)=34.481 E(ANGL)=32.752 | | E(DIHE)=13.576 E(IMPR)=8.382 E(VDW )=17.137 E(ELEC)=39.898 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=3.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2830.703 E(kin)=5618.409 temperature=451.251 | | Etotal =-8449.113 grad(E)=32.600 E(BOND)=1755.489 E(ANGL)=1366.298 | | E(DIHE)=1494.096 E(IMPR)=212.303 E(VDW )=588.842 E(ELEC)=-13911.605 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=41.705 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.355 E(kin)=44.892 temperature=3.606 | | Etotal =137.279 grad(E)=0.310 E(BOND)=38.781 E(ANGL)=34.938 | | E(DIHE)=10.468 E(IMPR)=11.512 E(VDW )=48.051 E(ELEC)=137.940 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=6.538 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.03431 -0.00292 -0.00239 ang. mom. [amu A/ps] : 200802.86768 15260.89855 -29512.73431 kin. ener. [Kcal/mol] : 0.29735 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-3089.809 E(kin)=5260.018 temperature=422.466 | | Etotal =-8349.827 grad(E)=32.776 E(BOND)=1782.492 E(ANGL)=1407.132 | | E(DIHE)=1516.428 E(IMPR)=313.585 E(VDW )=619.843 E(ELEC)=-14034.380 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=41.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3446.786 E(kin)=5316.314 temperature=426.988 | | Etotal =-8763.100 grad(E)=32.306 E(BOND)=1683.781 E(ANGL)=1299.572 | | E(DIHE)=1497.717 E(IMPR)=245.927 E(VDW )=548.188 E(ELEC)=-14096.948 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=52.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3290.459 E(kin)=5337.176 temperature=428.663 | | Etotal =-8627.635 grad(E)=32.316 E(BOND)=1721.408 E(ANGL)=1326.003 | | E(DIHE)=1501.576 E(IMPR)=246.735 E(VDW )=579.766 E(ELEC)=-14052.347 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=45.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.341 E(kin)=29.863 temperature=2.399 | | Etotal =101.184 grad(E)=0.246 E(BOND)=33.726 E(ANGL)=30.397 | | E(DIHE)=11.981 E(IMPR)=23.705 E(VDW )=29.943 E(ELEC)=24.949 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3597.404 E(kin)=5340.098 temperature=428.898 | | Etotal =-8937.502 grad(E)=31.907 E(BOND)=1681.326 E(ANGL)=1325.366 | | E(DIHE)=1490.791 E(IMPR)=201.481 E(VDW )=700.984 E(ELEC)=-14390.569 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=48.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3544.328 E(kin)=5310.331 temperature=426.507 | | Etotal =-8854.659 grad(E)=31.937 E(BOND)=1700.299 E(ANGL)=1313.606 | | E(DIHE)=1492.607 E(IMPR)=221.390 E(VDW )=648.842 E(ELEC)=-14277.729 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=42.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.586 E(kin)=32.876 temperature=2.640 | | Etotal =39.386 grad(E)=0.185 E(BOND)=23.492 E(ANGL)=22.913 | | E(DIHE)=4.744 E(IMPR)=10.355 E(VDW )=58.028 E(ELEC)=101.007 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=5.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3417.394 E(kin)=5323.753 temperature=427.585 | | Etotal =-8741.147 grad(E)=32.127 E(BOND)=1710.853 E(ANGL)=1319.804 | | E(DIHE)=1497.091 E(IMPR)=234.063 E(VDW )=614.304 E(ELEC)=-14165.038 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=43.873 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.151 E(kin)=34.154 temperature=2.743 | | Etotal =137.039 grad(E)=0.289 E(BOND)=30.920 E(ANGL)=27.620 | | E(DIHE)=10.156 E(IMPR)=22.253 E(VDW )=57.661 E(ELEC)=134.580 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3538.088 E(kin)=5260.200 temperature=422.481 | | Etotal =-8798.288 grad(E)=32.103 E(BOND)=1718.872 E(ANGL)=1332.608 | | E(DIHE)=1490.211 E(IMPR)=229.161 E(VDW )=591.976 E(ELEC)=-14202.103 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=37.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3614.638 E(kin)=5282.153 temperature=424.244 | | Etotal =-8896.791 grad(E)=31.858 E(BOND)=1701.205 E(ANGL)=1293.001 | | E(DIHE)=1490.432 E(IMPR)=222.846 E(VDW )=693.821 E(ELEC)=-14347.519 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=46.680 | | 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)=32.712 E(kin)=37.998 temperature=3.052 | | Etotal =54.683 grad(E)=0.230 E(BOND)=30.664 E(ANGL)=32.738 | | E(DIHE)=10.336 E(IMPR)=5.826 E(VDW )=37.768 E(ELEC)=68.470 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=5.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3483.142 E(kin)=5309.887 temperature=426.471 | | Etotal =-8793.028 grad(E)=32.037 E(BOND)=1707.637 E(ANGL)=1310.870 | | E(DIHE)=1494.872 E(IMPR)=230.324 E(VDW )=640.810 E(ELEC)=-14225.865 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=44.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.024 E(kin)=40.540 temperature=3.256 | | Etotal =137.477 grad(E)=0.299 E(BOND)=31.168 E(ANGL)=32.024 | | E(DIHE)=10.687 E(IMPR)=19.220 E(VDW )=64.008 E(ELEC)=145.042 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3724.021 E(kin)=5335.856 temperature=428.557 | | Etotal =-9059.877 grad(E)=31.528 E(BOND)=1690.385 E(ANGL)=1263.224 | | E(DIHE)=1495.551 E(IMPR)=213.046 E(VDW )=574.991 E(ELEC)=-14340.954 | | E(HARM)=0.000 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=43.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.571 E(kin)=5316.248 temperature=426.982 | | Etotal =-8922.819 grad(E)=31.841 E(BOND)=1695.818 E(ANGL)=1288.446 | | E(DIHE)=1486.222 E(IMPR)=220.821 E(VDW )=588.901 E(ELEC)=-14248.262 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=43.329 | | 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)=49.750 E(kin)=34.776 temperature=2.793 | | Etotal =68.849 grad(E)=0.272 E(BOND)=29.932 E(ANGL)=27.373 | | E(DIHE)=6.897 E(IMPR)=7.057 E(VDW )=23.831 E(ELEC)=74.395 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3513.999 E(kin)=5311.477 temperature=426.599 | | Etotal =-8825.476 grad(E)=31.988 E(BOND)=1704.683 E(ANGL)=1305.264 | | E(DIHE)=1492.709 E(IMPR)=227.948 E(VDW )=627.832 E(ELEC)=-14231.464 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=44.439 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.628 E(kin)=39.275 temperature=3.154 | | Etotal =136.083 grad(E)=0.304 E(BOND)=31.285 E(ANGL)=32.415 | | E(DIHE)=10.563 E(IMPR)=17.505 E(VDW )=60.992 E(ELEC)=131.360 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=5.898 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.02281 0.04383 0.06343 ang. mom. [amu A/ps] : 83729.67664-125589.12877 60923.15907 kin. ener. [Kcal/mol] : 1.61348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-3915.920 E(kin)=5051.338 temperature=405.706 | | Etotal =-8967.258 grad(E)=31.332 E(BOND)=1666.418 E(ANGL)=1294.592 | | E(DIHE)=1495.551 E(IMPR)=298.264 E(VDW )=574.991 E(ELEC)=-14340.954 | | E(HARM)=0.000 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=43.693 | | 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 474492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4146.217 E(kin)=5024.119 temperature=403.520 | | Etotal =-9170.336 grad(E)=31.123 E(BOND)=1646.853 E(ANGL)=1251.999 | | E(DIHE)=1488.011 E(IMPR)=228.665 E(VDW )=637.100 E(ELEC)=-14478.128 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=51.811 | | 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)=-4100.403 E(kin)=5008.429 temperature=402.259 | | Etotal =-9108.832 grad(E)=31.395 E(BOND)=1658.715 E(ANGL)=1259.262 | | E(DIHE)=1492.855 E(IMPR)=245.546 E(VDW )=611.365 E(ELEC)=-14428.011 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=48.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.502 E(kin)=48.915 temperature=3.929 | | Etotal =62.634 grad(E)=0.307 E(BOND)=34.419 E(ANGL)=32.740 | | E(DIHE)=4.806 E(IMPR)=19.799 E(VDW )=31.577 E(ELEC)=49.078 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=8.391 | | 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 475558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4314.915 E(kin)=5030.721 temperature=404.050 | | Etotal =-9345.636 grad(E)=31.142 E(BOND)=1630.034 E(ANGL)=1251.861 | | E(DIHE)=1484.414 E(IMPR)=208.076 E(VDW )=692.956 E(ELEC)=-14657.816 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=43.712 | | 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)=-4244.233 E(kin)=5001.415 temperature=401.696 | | Etotal =-9245.648 grad(E)=31.208 E(BOND)=1639.173 E(ANGL)=1243.495 | | E(DIHE)=1493.713 E(IMPR)=227.957 E(VDW )=677.209 E(ELEC)=-14579.094 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=48.556 | | 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)=42.798 E(kin)=24.749 temperature=1.988 | | Etotal =45.295 grad(E)=0.296 E(BOND)=30.021 E(ANGL)=29.797 | | E(DIHE)=4.517 E(IMPR)=12.245 E(VDW )=39.022 E(ELEC)=62.082 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=3.840 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4172.318 E(kin)=5004.922 temperature=401.978 | | Etotal =-9177.240 grad(E)=31.301 E(BOND)=1648.944 E(ANGL)=1251.378 | | E(DIHE)=1493.284 E(IMPR)=236.752 E(VDW )=644.287 E(ELEC)=-14503.553 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=48.675 | | 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 100 steps ----------------------- | E(kin)+E(total)=94.942 E(kin)=38.921 temperature=3.126 | | Etotal =87.561 grad(E)=0.316 E(BOND)=33.741 E(ANGL)=32.280 | | E(DIHE)=4.683 E(IMPR)=18.664 E(VDW )=48.413 E(ELEC)=94.010 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=6.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 478179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4432.149 E(kin)=4945.464 temperature=397.202 | | Etotal =-9377.614 grad(E)=31.394 E(BOND)=1627.946 E(ANGL)=1226.324 | | E(DIHE)=1476.560 E(IMPR)=248.127 E(VDW )=756.418 E(ELEC)=-14765.993 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=49.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4386.573 E(kin)=4993.237 temperature=401.039 | | Etotal =-9379.810 grad(E)=31.028 E(BOND)=1631.229 E(ANGL)=1236.468 | | E(DIHE)=1477.235 E(IMPR)=247.608 E(VDW )=749.100 E(ELEC)=-14769.970 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=45.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.916 E(kin)=31.694 temperature=2.546 | | Etotal =44.989 grad(E)=0.328 E(BOND)=40.029 E(ANGL)=23.110 | | E(DIHE)=6.505 E(IMPR)=12.464 E(VDW )=35.949 E(ELEC)=66.016 | | E(HARM)=0.000 E(CDIH)=1.591 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 150 steps ----------------------------- | E(kin)+E(total)=-4243.736 E(kin)=5001.027 temperature=401.665 | | Etotal =-9244.763 grad(E)=31.210 E(BOND)=1643.039 E(ANGL)=1246.408 | | E(DIHE)=1487.935 E(IMPR)=240.370 E(VDW )=679.225 E(ELEC)=-14592.358 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=47.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.092 E(kin)=37.082 temperature=2.978 | | Etotal =122.085 grad(E)=0.345 E(BOND)=36.916 E(ANGL)=30.366 | | E(DIHE)=9.272 E(IMPR)=17.612 E(VDW )=66.593 E(ELEC)=152.045 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4475.398 E(kin)=4953.890 temperature=397.879 | | Etotal =-9429.288 grad(E)=31.177 E(BOND)=1614.505 E(ANGL)=1213.278 | | E(DIHE)=1479.733 E(IMPR)=229.982 E(VDW )=684.527 E(ELEC)=-14704.445 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=47.712 | | 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)=-4443.648 E(kin)=4985.799 temperature=400.442 | | Etotal =-9429.447 grad(E)=30.930 E(BOND)=1627.104 E(ANGL)=1212.725 | | E(DIHE)=1476.936 E(IMPR)=236.397 E(VDW )=765.553 E(ELEC)=-14796.545 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=44.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.641 E(kin)=37.910 temperature=3.045 | | Etotal =51.711 grad(E)=0.338 E(BOND)=43.346 E(ANGL)=24.583 | | E(DIHE)=5.473 E(IMPR)=10.925 E(VDW )=50.823 E(ELEC)=41.170 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=6.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4293.714 E(kin)=4997.220 temperature=401.359 | | Etotal =-9290.934 grad(E)=31.140 E(BOND)=1639.055 E(ANGL)=1237.987 | | E(DIHE)=1485.185 E(IMPR)=239.377 E(VDW )=700.807 E(ELEC)=-14643.405 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=46.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.575 E(kin)=37.869 temperature=3.042 | | Etotal =135.064 grad(E)=0.364 E(BOND)=39.236 E(ANGL)=32.487 | | E(DIHE)=9.728 E(IMPR)=16.292 E(VDW )=73.274 E(ELEC)=159.935 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=6.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.04063 -0.04722 -0.04947 ang. mom. [amu A/ps] : -6523.96056 28809.01159 307020.41790 kin. ener. [Kcal/mol] : 1.57931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-4696.672 E(kin)=4633.111 temperature=372.115 | | Etotal =-9329.784 grad(E)=31.032 E(BOND)=1591.150 E(ANGL)=1244.145 | | E(DIHE)=1479.733 E(IMPR)=321.976 E(VDW )=684.527 E(ELEC)=-14704.445 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=47.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4837.410 E(kin)=4673.675 temperature=375.373 | | Etotal =-9511.084 grad(E)=30.769 E(BOND)=1541.639 E(ANGL)=1195.821 | | E(DIHE)=1479.482 E(IMPR)=249.693 E(VDW )=724.021 E(ELEC)=-14759.154 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=53.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4807.531 E(kin)=4687.766 temperature=376.505 | | Etotal =-9495.297 grad(E)=30.365 E(BOND)=1578.258 E(ANGL)=1208.434 | | E(DIHE)=1479.862 E(IMPR)=267.910 E(VDW )=684.966 E(ELEC)=-14765.853 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=47.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.894 E(kin)=35.558 temperature=2.856 | | Etotal =57.896 grad(E)=0.350 E(BOND)=41.287 E(ANGL)=31.301 | | E(DIHE)=4.692 E(IMPR)=20.245 E(VDW )=19.753 E(ELEC)=32.736 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=7.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4921.490 E(kin)=4698.186 temperature=377.342 | | Etotal =-9619.676 grad(E)=30.010 E(BOND)=1510.317 E(ANGL)=1213.451 | | E(DIHE)=1481.412 E(IMPR)=252.078 E(VDW )=763.333 E(ELEC)=-14890.401 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=48.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4912.549 E(kin)=4678.717 temperature=375.778 | | Etotal =-9591.266 grad(E)=30.144 E(BOND)=1562.189 E(ANGL)=1205.729 | | E(DIHE)=1486.197 E(IMPR)=248.163 E(VDW )=737.783 E(ELEC)=-14882.308 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=46.817 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.840 E(kin)=35.006 temperature=2.812 | | Etotal =39.419 grad(E)=0.361 E(BOND)=45.966 E(ANGL)=30.439 | | E(DIHE)=6.771 E(IMPR)=8.843 E(VDW )=14.054 E(ELEC)=42.861 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4860.040 E(kin)=4683.242 temperature=376.141 | | Etotal =-9543.282 grad(E)=30.254 E(BOND)=1570.224 E(ANGL)=1207.081 | | E(DIHE)=1483.029 E(IMPR)=258.036 E(VDW )=711.375 E(ELEC)=-14824.080 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=47.243 | | 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 100 steps ----------------------- | E(kin)+E(total)=70.682 E(kin)=35.572 temperature=2.857 | | Etotal =68.959 grad(E)=0.372 E(BOND)=44.422 E(ANGL)=30.902 | | E(DIHE)=6.631 E(IMPR)=18.480 E(VDW )=31.484 E(ELEC)=69.605 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=7.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5057.151 E(kin)=4680.936 temperature=375.956 | | Etotal =-9738.087 grad(E)=29.794 E(BOND)=1517.776 E(ANGL)=1158.523 | | E(DIHE)=1482.482 E(IMPR)=262.207 E(VDW )=756.960 E(ELEC)=-14959.110 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=39.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5050.121 E(kin)=4685.168 temperature=376.296 | | Etotal =-9735.289 grad(E)=29.955 E(BOND)=1552.880 E(ANGL)=1169.202 | | E(DIHE)=1492.645 E(IMPR)=253.535 E(VDW )=767.973 E(ELEC)=-15020.298 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=45.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.734 E(kin)=41.301 temperature=3.317 | | Etotal =61.605 grad(E)=0.248 E(BOND)=38.904 E(ANGL)=26.894 | | E(DIHE)=6.244 E(IMPR)=12.198 E(VDW )=15.562 E(ELEC)=47.912 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4923.400 E(kin)=4683.884 temperature=376.193 | | Etotal =-9607.284 grad(E)=30.154 E(BOND)=1564.442 E(ANGL)=1194.455 | | E(DIHE)=1486.234 E(IMPR)=256.536 E(VDW )=730.241 E(ELEC)=-14889.486 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=46.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.332 E(kin)=37.590 temperature=3.019 | | Etotal =112.374 grad(E)=0.364 E(BOND)=43.438 E(ANGL)=34.592 | | E(DIHE)=7.928 E(IMPR)=16.786 E(VDW )=38.124 E(ELEC)=112.031 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=6.684 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5078.790 E(kin)=4693.686 temperature=376.980 | | Etotal =-9772.476 grad(E)=29.692 E(BOND)=1478.960 E(ANGL)=1168.496 | | E(DIHE)=1489.665 E(IMPR)=227.653 E(VDW )=842.606 E(ELEC)=-15031.545 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=50.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5074.539 E(kin)=4671.958 temperature=375.235 | | Etotal =-9746.497 grad(E)=29.905 E(BOND)=1553.137 E(ANGL)=1174.013 | | E(DIHE)=1486.820 E(IMPR)=247.575 E(VDW )=774.304 E(ELEC)=-15028.234 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=43.966 | | 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)=17.185 E(kin)=27.053 temperature=2.173 | | Etotal =30.170 grad(E)=0.213 E(BOND)=43.392 E(ANGL)=21.853 | | E(DIHE)=3.578 E(IMPR)=12.385 E(VDW )=25.144 E(ELEC)=38.258 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=4.465 | | 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)=-4961.185 E(kin)=4680.902 temperature=375.954 | | Etotal =-9642.087 grad(E)=30.092 E(BOND)=1561.616 E(ANGL)=1189.344 | | E(DIHE)=1486.381 E(IMPR)=254.296 E(VDW )=741.257 E(ELEC)=-14924.173 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=46.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.279 E(kin)=35.628 temperature=2.862 | | Etotal =115.465 grad(E)=0.350 E(BOND)=43.702 E(ANGL)=33.094 | | E(DIHE)=7.100 E(IMPR)=16.271 E(VDW )=40.152 E(ELEC)=115.709 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=6.320 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.01588 -0.00611 -0.01556 ang. mom. [amu A/ps] :-143996.84916 -44219.01885 36535.35667 kin. ener. [Kcal/mol] : 0.13269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-5322.960 E(kin)=4345.273 temperature=348.997 | | Etotal =-9668.234 grad(E)=29.664 E(BOND)=1459.907 E(ANGL)=1200.730 | | E(DIHE)=1489.665 E(IMPR)=318.715 E(VDW )=842.606 E(ELEC)=-15031.545 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=50.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5739.164 E(kin)=4369.018 temperature=350.904 | | Etotal =-10108.182 grad(E)=28.741 E(BOND)=1408.849 E(ANGL)=1122.088 | | E(DIHE)=1494.546 E(IMPR)=241.402 E(VDW )=755.411 E(ELEC)=-15173.983 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=40.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5558.698 E(kin)=4409.202 temperature=354.132 | | Etotal =-9967.900 grad(E)=28.765 E(BOND)=1475.046 E(ANGL)=1107.216 | | E(DIHE)=1495.292 E(IMPR)=259.533 E(VDW )=780.543 E(ELEC)=-15133.559 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=46.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.210 E(kin)=44.314 temperature=3.559 | | Etotal =117.427 grad(E)=0.505 E(BOND)=52.979 E(ANGL)=28.634 | | E(DIHE)=6.019 E(IMPR)=16.787 E(VDW )=30.729 E(ELEC)=44.511 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=4.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5660.399 E(kin)=4292.873 temperature=344.788 | | Etotal =-9953.272 grad(E)=29.053 E(BOND)=1475.092 E(ANGL)=1139.882 | | E(DIHE)=1494.157 E(IMPR)=242.642 E(VDW )=790.333 E(ELEC)=-15157.821 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=58.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5727.537 E(kin)=4346.629 temperature=349.106 | | Etotal =-10074.166 grad(E)=28.538 E(BOND)=1461.366 E(ANGL)=1088.484 | | E(DIHE)=1503.377 E(IMPR)=244.918 E(VDW )=788.911 E(ELEC)=-15210.610 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=46.598 | | 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)=27.354 E(kin)=31.759 temperature=2.551 | | Etotal =48.287 grad(E)=0.345 E(BOND)=38.208 E(ANGL)=26.219 | | E(DIHE)=8.867 E(IMPR)=11.426 E(VDW )=22.323 E(ELEC)=47.266 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5643.117 E(kin)=4377.915 temperature=351.619 | | Etotal =-10021.033 grad(E)=28.651 E(BOND)=1468.206 E(ANGL)=1097.850 | | E(DIHE)=1499.334 E(IMPR)=252.225 E(VDW )=784.727 E(ELEC)=-15172.084 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=46.404 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.345 E(kin)=49.649 temperature=3.988 | | Etotal =104.324 grad(E)=0.447 E(BOND)=46.691 E(ANGL)=29.007 | | E(DIHE)=8.589 E(IMPR)=16.111 E(VDW )=27.181 E(ELEC)=59.932 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5802.384 E(kin)=4407.749 temperature=354.015 | | Etotal =-10210.133 grad(E)=28.640 E(BOND)=1465.258 E(ANGL)=1086.889 | | E(DIHE)=1481.435 E(IMPR)=217.251 E(VDW )=855.556 E(ELEC)=-15363.529 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=44.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5728.059 E(kin)=4378.043 temperature=351.629 | | Etotal =-10106.103 grad(E)=28.566 E(BOND)=1469.878 E(ANGL)=1102.872 | | E(DIHE)=1497.031 E(IMPR)=237.133 E(VDW )=808.407 E(ELEC)=-15272.453 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=49.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.994 E(kin)=32.742 temperature=2.630 | | Etotal =58.533 grad(E)=0.205 E(BOND)=38.203 E(ANGL)=29.370 | | E(DIHE)=8.650 E(IMPR)=10.503 E(VDW )=24.263 E(ELEC)=38.921 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=4.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5671.431 E(kin)=4377.958 temperature=351.622 | | Etotal =-10049.389 grad(E)=28.623 E(BOND)=1468.763 E(ANGL)=1099.524 | | E(DIHE)=1498.567 E(IMPR)=247.194 E(VDW )=792.620 E(ELEC)=-15205.540 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=47.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.276 E(kin)=44.729 temperature=3.592 | | Etotal =100.029 grad(E)=0.386 E(BOND)=44.051 E(ANGL)=29.224 | | E(DIHE)=8.678 E(IMPR)=16.138 E(VDW )=28.520 E(ELEC)=71.681 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=5.111 | | 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 488515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5809.693 E(kin)=4378.681 temperature=351.680 | | Etotal =-10188.374 grad(E)=28.156 E(BOND)=1432.447 E(ANGL)=1072.125 | | E(DIHE)=1497.394 E(IMPR)=229.280 E(VDW )=843.966 E(ELEC)=-15319.752 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=51.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5834.411 E(kin)=4357.085 temperature=349.946 | | Etotal =-10191.497 grad(E)=28.365 E(BOND)=1456.016 E(ANGL)=1084.036 | | E(DIHE)=1499.218 E(IMPR)=235.422 E(VDW )=830.226 E(ELEC)=-15348.928 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=50.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.206 E(kin)=25.882 temperature=2.079 | | Etotal =30.809 grad(E)=0.217 E(BOND)=35.962 E(ANGL)=23.173 | | E(DIHE)=6.676 E(IMPR)=7.788 E(VDW )=21.384 E(ELEC)=41.625 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5712.176 E(kin)=4372.740 temperature=351.203 | | Etotal =-10084.916 grad(E)=28.558 E(BOND)=1465.576 E(ANGL)=1095.652 | | E(DIHE)=1498.730 E(IMPR)=244.251 E(VDW )=802.022 E(ELEC)=-15241.387 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=47.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.792 E(kin)=41.829 temperature=3.360 | | Etotal =107.369 grad(E)=0.369 E(BOND)=42.534 E(ANGL)=28.632 | | E(DIHE)=8.228 E(IMPR)=15.378 E(VDW )=31.456 E(ELEC)=90.232 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=5.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.01646 0.06859 0.00903 ang. mom. [amu A/ps] : 43079.06857 235449.72698-154048.32446 kin. ener. [Kcal/mol] : 1.26209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-5936.024 E(kin)=4146.587 temperature=333.039 | | Etotal =-10082.611 grad(E)=28.197 E(BOND)=1415.136 E(ANGL)=1103.487 | | E(DIHE)=1497.394 E(IMPR)=320.992 E(VDW )=843.966 E(ELEC)=-15319.752 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=51.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6418.134 E(kin)=4053.953 temperature=325.599 | | Etotal =-10472.087 grad(E)=27.541 E(BOND)=1436.496 E(ANGL)=1036.279 | | E(DIHE)=1503.307 E(IMPR)=225.351 E(VDW )=928.018 E(ELEC)=-15639.013 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=35.229 | | 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)=-6230.528 E(kin)=4104.173 temperature=329.633 | | Etotal =-10334.700 grad(E)=27.889 E(BOND)=1436.535 E(ANGL)=1056.014 | | E(DIHE)=1501.145 E(IMPR)=246.203 E(VDW )=861.308 E(ELEC)=-15489.442 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=51.206 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.852 E(kin)=36.953 temperature=2.968 | | Etotal =120.325 grad(E)=0.297 E(BOND)=24.951 E(ANGL)=38.906 | | E(DIHE)=7.183 E(IMPR)=21.277 E(VDW )=57.124 E(ELEC)=108.627 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=12.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6551.119 E(kin)=4049.110 temperature=325.210 | | Etotal =-10600.229 grad(E)=27.218 E(BOND)=1400.194 E(ANGL)=1026.878 | | E(DIHE)=1495.827 E(IMPR)=222.118 E(VDW )=877.816 E(ELEC)=-15682.055 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=56.973 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6480.815 E(kin)=4062.744 temperature=326.305 | | Etotal =-10543.559 grad(E)=27.490 E(BOND)=1409.336 E(ANGL)=1031.540 | | E(DIHE)=1503.165 E(IMPR)=217.005 E(VDW )=893.863 E(ELEC)=-15648.149 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=47.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.706 E(kin)=18.237 temperature=1.465 | | Etotal =44.803 grad(E)=0.152 E(BOND)=20.938 E(ANGL)=20.222 | | E(DIHE)=4.654 E(IMPR)=8.250 E(VDW )=16.031 E(ELEC)=39.747 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=7.099 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6355.671 E(kin)=4083.459 temperature=327.969 | | Etotal =-10439.130 grad(E)=27.690 E(BOND)=1422.936 E(ANGL)=1043.777 | | E(DIHE)=1502.155 E(IMPR)=231.604 E(VDW )=877.586 E(ELEC)=-15568.795 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=49.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.509 E(kin)=35.751 temperature=2.871 | | Etotal =138.377 grad(E)=0.309 E(BOND)=26.748 E(ANGL)=33.333 | | E(DIHE)=6.136 E(IMPR)=21.760 E(VDW )=45.000 E(ELEC)=113.960 | | E(HARM)=0.000 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=10.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6596.095 E(kin)=4105.041 temperature=329.702 | | Etotal =-10701.136 grad(E)=26.920 E(BOND)=1387.213 E(ANGL)=984.261 | | E(DIHE)=1504.585 E(IMPR)=211.009 E(VDW )=906.475 E(ELEC)=-15747.352 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=50.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6536.950 E(kin)=4053.019 temperature=325.524 | | Etotal =-10589.969 grad(E)=27.400 E(BOND)=1406.330 E(ANGL)=1028.795 | | E(DIHE)=1505.594 E(IMPR)=222.478 E(VDW )=931.198 E(ELEC)=-15730.001 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=43.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.732 E(kin)=26.372 temperature=2.118 | | Etotal =41.314 grad(E)=0.201 E(BOND)=26.198 E(ANGL)=19.768 | | E(DIHE)=4.997 E(IMPR)=10.549 E(VDW )=22.816 E(ELEC)=28.063 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=6.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6416.097 E(kin)=4073.312 temperature=327.154 | | Etotal =-10489.410 grad(E)=27.593 E(BOND)=1417.400 E(ANGL)=1038.783 | | E(DIHE)=1503.301 E(IMPR)=228.562 E(VDW )=895.456 E(ELEC)=-15622.531 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=47.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.470 E(kin)=35.914 temperature=2.884 | | Etotal =135.612 grad(E)=0.309 E(BOND)=27.695 E(ANGL)=30.345 | | E(DIHE)=6.004 E(IMPR)=19.269 E(VDW )=46.500 E(ELEC)=121.224 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=9.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6713.894 E(kin)=4075.268 temperature=327.311 | | Etotal =-10789.162 grad(E)=26.815 E(BOND)=1390.356 E(ANGL)=959.860 | | E(DIHE)=1504.422 E(IMPR)=220.625 E(VDW )=927.512 E(ELEC)=-15838.179 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=44.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6682.050 E(kin)=4060.004 temperature=326.085 | | Etotal =-10742.054 grad(E)=27.162 E(BOND)=1393.634 E(ANGL)=999.772 | | E(DIHE)=1505.511 E(IMPR)=214.252 E(VDW )=931.145 E(ELEC)=-15835.467 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=47.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.235 E(kin)=22.254 temperature=1.787 | | Etotal =41.147 grad(E)=0.190 E(BOND)=19.895 E(ANGL)=22.262 | | E(DIHE)=4.643 E(IMPR)=7.266 E(VDW )=10.191 E(ELEC)=34.107 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6482.586 E(kin)=4069.985 temperature=326.887 | | Etotal =-10552.571 grad(E)=27.485 E(BOND)=1411.459 E(ANGL)=1029.030 | | E(DIHE)=1503.854 E(IMPR)=224.984 E(VDW )=904.378 E(ELEC)=-15675.765 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=47.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.515 E(kin)=33.532 temperature=2.693 | | Etotal =161.815 grad(E)=0.340 E(BOND)=27.931 E(ANGL)=33.165 | | E(DIHE)=5.774 E(IMPR)=18.167 E(VDW )=43.434 E(ELEC)=140.762 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.03336 0.01653 -0.03188 ang. mom. [amu A/ps] : 20535.58753 368092.69542 -34189.05329 kin. ener. [Kcal/mol] : 0.59953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-6891.818 E(kin)=3799.273 temperature=305.144 | | Etotal =-10691.091 grad(E)=26.924 E(BOND)=1373.393 E(ANGL)=988.298 | | E(DIHE)=1504.422 E(IMPR)=307.220 E(VDW )=927.512 E(ELEC)=-15838.179 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=44.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 496938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7280.241 E(kin)=3730.690 temperature=299.636 | | Etotal =-11010.931 grad(E)=26.581 E(BOND)=1366.533 E(ANGL)=935.870 | | E(DIHE)=1508.842 E(IMPR)=228.526 E(VDW )=951.087 E(ELEC)=-16054.972 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=51.431 | | 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)=-7138.512 E(kin)=3782.111 temperature=303.766 | | Etotal =-10920.623 grad(E)=26.563 E(BOND)=1363.188 E(ANGL)=956.174 | | E(DIHE)=1505.441 E(IMPR)=229.726 E(VDW )=966.676 E(ELEC)=-15992.059 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=48.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.365 E(kin)=33.030 temperature=2.653 | | Etotal =106.353 grad(E)=0.309 E(BOND)=19.651 E(ANGL)=27.022 | | E(DIHE)=6.205 E(IMPR)=19.603 E(VDW )=29.299 E(ELEC)=79.965 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7316.845 E(kin)=3722.128 temperature=298.948 | | Etotal =-11038.973 grad(E)=26.420 E(BOND)=1333.826 E(ANGL)=989.600 | | E(DIHE)=1497.407 E(IMPR)=227.340 E(VDW )=987.518 E(ELEC)=-16130.405 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=53.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7324.730 E(kin)=3739.230 temperature=300.322 | | Etotal =-11063.960 grad(E)=26.255 E(BOND)=1348.799 E(ANGL)=943.288 | | E(DIHE)=1503.108 E(IMPR)=220.354 E(VDW )=992.706 E(ELEC)=-16131.327 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=57.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.911 E(kin)=23.813 temperature=1.913 | | Etotal =23.512 grad(E)=0.232 E(BOND)=15.185 E(ANGL)=20.814 | | E(DIHE)=5.342 E(IMPR)=12.279 E(VDW )=17.921 E(ELEC)=34.644 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=7.103 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7231.621 E(kin)=3760.670 temperature=302.044 | | Etotal =-10992.292 grad(E)=26.409 E(BOND)=1355.994 E(ANGL)=949.731 | | E(DIHE)=1504.274 E(IMPR)=225.040 E(VDW )=979.691 E(ELEC)=-16061.693 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=52.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.566 E(kin)=35.899 temperature=2.883 | | Etotal =105.206 grad(E)=0.314 E(BOND)=18.977 E(ANGL)=24.965 | | E(DIHE)=5.906 E(IMPR)=17.015 E(VDW )=27.553 E(ELEC)=92.985 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=7.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7407.101 E(kin)=3750.953 temperature=301.263 | | Etotal =-11158.054 grad(E)=26.278 E(BOND)=1340.514 E(ANGL)=914.022 | | E(DIHE)=1518.285 E(IMPR)=193.274 E(VDW )=1055.972 E(ELEC)=-16231.756 | | E(HARM)=0.000 E(CDIH)=0.206 E(NCS )=0.000 E(NOE )=51.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7366.734 E(kin)=3747.322 temperature=300.972 | | Etotal =-11114.055 grad(E)=26.173 E(BOND)=1341.284 E(ANGL)=936.543 | | E(DIHE)=1507.314 E(IMPR)=205.072 E(VDW )=1014.913 E(ELEC)=-16166.653 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=45.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.624 E(kin)=20.800 temperature=1.671 | | Etotal =35.665 grad(E)=0.200 E(BOND)=17.927 E(ANGL)=21.696 | | E(DIHE)=4.963 E(IMPR)=11.390 E(VDW )=20.798 E(ELEC)=34.487 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=4.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7276.659 E(kin)=3756.221 temperature=301.686 | | Etotal =-11032.880 grad(E)=26.331 E(BOND)=1351.090 E(ANGL)=945.335 | | E(DIHE)=1505.288 E(IMPR)=218.384 E(VDW )=991.432 E(ELEC)=-16096.679 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=50.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.135 E(kin)=32.295 temperature=2.594 | | Etotal =105.345 grad(E)=0.302 E(BOND)=19.882 E(ANGL)=24.719 | | E(DIHE)=5.790 E(IMPR)=18.024 E(VDW )=30.430 E(ELEC)=92.783 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 501413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7531.514 E(kin)=3734.176 temperature=299.916 | | Etotal =-11265.691 grad(E)=25.803 E(BOND)=1348.052 E(ANGL)=923.899 | | E(DIHE)=1496.333 E(IMPR)=207.225 E(VDW )=1015.229 E(ELEC)=-16313.309 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=53.282 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7475.466 E(kin)=3749.440 temperature=301.142 | | Etotal =-11224.905 grad(E)=25.994 E(BOND)=1336.625 E(ANGL)=918.549 | | E(DIHE)=1503.684 E(IMPR)=207.687 E(VDW )=1064.767 E(ELEC)=-16306.592 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=48.921 | | 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)=37.190 E(kin)=19.140 temperature=1.537 | | Etotal =38.793 grad(E)=0.170 E(BOND)=16.510 E(ANGL)=15.818 | | E(DIHE)=6.005 E(IMPR)=11.486 E(VDW )=18.702 E(ELEC)=39.193 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7326.360 E(kin)=3754.526 temperature=301.550 | | Etotal =-11080.886 grad(E)=26.246 E(BOND)=1347.474 E(ANGL)=938.638 | | E(DIHE)=1504.887 E(IMPR)=215.710 E(VDW )=1009.766 E(ELEC)=-16149.158 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=50.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.974 E(kin)=29.705 temperature=2.386 | | Etotal =124.953 grad(E)=0.311 E(BOND)=20.096 E(ANGL)=25.600 | | E(DIHE)=5.885 E(IMPR)=17.265 E(VDW )=42.312 E(ELEC)=122.892 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=6.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.00411 -0.00521 -0.03802 ang. mom. [amu A/ps] : 26661.80021 120196.96559-154889.08037 kin. ener. [Kcal/mol] : 0.37168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-7743.292 E(kin)=3442.550 temperature=276.494 | | Etotal =-11185.843 grad(E)=25.999 E(BOND)=1330.286 E(ANGL)=951.496 | | E(DIHE)=1496.333 E(IMPR)=277.241 E(VDW )=1015.229 E(ELEC)=-16313.309 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=53.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 503446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8061.911 E(kin)=3477.332 temperature=279.287 | | Etotal =-11539.243 grad(E)=25.093 E(BOND)=1275.051 E(ANGL)=887.352 | | E(DIHE)=1496.154 E(IMPR)=206.189 E(VDW )=1022.799 E(ELEC)=-16479.910 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=52.586 | | 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)=-7900.981 E(kin)=3463.831 temperature=278.203 | | Etotal =-11364.812 grad(E)=25.778 E(BOND)=1298.524 E(ANGL)=915.478 | | E(DIHE)=1498.900 E(IMPR)=220.244 E(VDW )=1041.081 E(ELEC)=-16392.046 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=51.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.136 E(kin)=23.459 temperature=1.884 | | Etotal =99.735 grad(E)=0.350 E(BOND)=28.430 E(ANGL)=26.870 | | E(DIHE)=7.799 E(IMPR)=17.173 E(VDW )=21.023 E(ELEC)=64.734 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=6.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8199.922 E(kin)=3409.906 temperature=273.872 | | Etotal =-11609.828 grad(E)=25.312 E(BOND)=1288.024 E(ANGL)=889.355 | | E(DIHE)=1498.297 E(IMPR)=214.921 E(VDW )=1149.289 E(ELEC)=-16702.363 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=50.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8134.640 E(kin)=3439.754 temperature=276.269 | | Etotal =-11574.394 grad(E)=25.366 E(BOND)=1282.542 E(ANGL)=891.235 | | E(DIHE)=1499.524 E(IMPR)=203.498 E(VDW )=1041.274 E(ELEC)=-16540.840 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=46.611 | | 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)=41.723 E(kin)=20.326 temperature=1.633 | | Etotal =45.434 grad(E)=0.316 E(BOND)=20.652 E(ANGL)=17.532 | | E(DIHE)=3.562 E(IMPR)=9.451 E(VDW )=39.475 E(ELEC)=70.841 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=5.820 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8017.810 E(kin)=3451.793 temperature=277.236 | | Etotal =-11469.603 grad(E)=25.572 E(BOND)=1290.533 E(ANGL)=903.357 | | E(DIHE)=1499.212 E(IMPR)=211.871 E(VDW )=1041.177 E(ELEC)=-16466.443 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=48.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.698 E(kin)=25.033 temperature=2.011 | | Etotal =130.334 grad(E)=0.392 E(BOND)=26.101 E(ANGL)=25.722 | | E(DIHE)=6.071 E(IMPR)=16.194 E(VDW )=31.625 E(ELEC)=100.695 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=6.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8263.642 E(kin)=3420.053 temperature=274.687 | | Etotal =-11683.695 grad(E)=25.192 E(BOND)=1253.082 E(ANGL)=906.125 | | E(DIHE)=1497.215 E(IMPR)=199.418 E(VDW )=1079.041 E(ELEC)=-16670.993 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=51.794 | | 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)=-8201.063 E(kin)=3432.062 temperature=275.651 | | Etotal =-11633.124 grad(E)=25.284 E(BOND)=1277.621 E(ANGL)=886.846 | | E(DIHE)=1493.032 E(IMPR)=202.450 E(VDW )=1136.839 E(ELEC)=-16685.710 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=54.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.636 E(kin)=25.007 temperature=2.008 | | Etotal =43.858 grad(E)=0.144 E(BOND)=18.162 E(ANGL)=17.407 | | E(DIHE)=5.895 E(IMPR)=8.770 E(VDW )=33.648 E(ELEC)=25.386 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=6.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8078.894 E(kin)=3445.216 temperature=276.708 | | Etotal =-11524.110 grad(E)=25.476 E(BOND)=1286.229 E(ANGL)=897.853 | | E(DIHE)=1497.152 E(IMPR)=208.730 E(VDW )=1073.065 E(ELEC)=-16539.532 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=50.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.600 E(kin)=26.697 temperature=2.144 | | Etotal =133.820 grad(E)=0.357 E(BOND)=24.519 E(ANGL)=24.549 | | E(DIHE)=6.681 E(IMPR)=14.839 E(VDW )=55.478 E(ELEC)=132.885 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 503794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8232.437 E(kin)=3432.091 temperature=275.653 | | Etotal =-11664.528 grad(E)=25.192 E(BOND)=1288.172 E(ANGL)=889.005 | | E(DIHE)=1497.116 E(IMPR)=202.580 E(VDW )=1111.762 E(ELEC)=-16690.760 | | E(HARM)=0.000 E(CDIH)=1.136 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8232.887 E(kin)=3420.526 temperature=274.725 | | Etotal =-11653.413 grad(E)=25.188 E(BOND)=1277.283 E(ANGL)=875.291 | | E(DIHE)=1506.727 E(IMPR)=200.136 E(VDW )=1132.083 E(ELEC)=-16691.831 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=45.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.256 E(kin)=23.863 temperature=1.917 | | Etotal =23.069 grad(E)=0.118 E(BOND)=25.342 E(ANGL)=17.505 | | E(DIHE)=6.154 E(IMPR)=7.029 E(VDW )=29.310 E(ELEC)=28.437 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=3.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8117.392 E(kin)=3439.043 temperature=276.212 | | Etotal =-11556.436 grad(E)=25.404 E(BOND)=1283.993 E(ANGL)=892.212 | | E(DIHE)=1499.546 E(IMPR)=206.582 E(VDW )=1087.819 E(ELEC)=-16577.607 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=49.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.290 E(kin)=28.129 temperature=2.259 | | Etotal =129.224 grad(E)=0.339 E(BOND)=25.029 E(ANGL)=24.981 | | E(DIHE)=7.755 E(IMPR)=13.832 E(VDW )=56.358 E(ELEC)=133.398 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=6.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.00524 -0.00853 -0.00487 ang. mom. [amu A/ps] : 105599.10987 113948.22234 -54410.30017 kin. ener. [Kcal/mol] : 0.03091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-8434.520 E(kin)=3153.640 temperature=253.289 | | Etotal =-11588.160 grad(E)=25.515 E(BOND)=1272.392 E(ANGL)=915.710 | | E(DIHE)=1497.116 E(IMPR)=268.022 E(VDW )=1111.762 E(ELEC)=-16690.760 | | E(HARM)=0.000 E(CDIH)=1.136 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 | ------------------------------------------------------------------------------- NBONDS: found 504748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8819.571 E(kin)=3109.459 temperature=249.741 | | Etotal =-11929.030 grad(E)=24.696 E(BOND)=1248.248 E(ANGL)=842.617 | | E(DIHE)=1502.118 E(IMPR)=193.530 E(VDW )=1058.026 E(ELEC)=-16830.989 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=56.794 | | 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)=-8674.255 E(kin)=3158.951 temperature=253.716 | | Etotal =-11833.206 grad(E)=24.904 E(BOND)=1239.222 E(ANGL)=847.045 | | E(DIHE)=1514.960 E(IMPR)=195.368 E(VDW )=1079.710 E(ELEC)=-16759.583 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=48.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.549 E(kin)=27.491 temperature=2.208 | | Etotal =93.754 grad(E)=0.257 E(BOND)=26.422 E(ANGL)=23.236 | | E(DIHE)=8.616 E(IMPR)=17.590 E(VDW )=27.882 E(ELEC)=39.853 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8915.359 E(kin)=3151.006 temperature=253.078 | | Etotal =-12066.365 grad(E)=24.350 E(BOND)=1220.989 E(ANGL)=829.851 | | E(DIHE)=1482.925 E(IMPR)=194.043 E(VDW )=1138.113 E(ELEC)=-16986.199 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=51.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8852.820 E(kin)=3125.603 temperature=251.037 | | Etotal =-11978.424 grad(E)=24.537 E(BOND)=1220.798 E(ANGL)=846.304 | | E(DIHE)=1498.209 E(IMPR)=182.877 E(VDW )=1107.740 E(ELEC)=-16890.279 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=54.301 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.935 E(kin)=19.393 temperature=1.558 | | Etotal =34.465 grad(E)=0.132 E(BOND)=23.752 E(ANGL)=17.197 | | E(DIHE)=8.250 E(IMPR)=10.597 E(VDW )=19.587 E(ELEC)=49.462 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=7.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8763.538 E(kin)=3142.277 temperature=252.377 | | Etotal =-11905.815 grad(E)=24.720 E(BOND)=1230.010 E(ANGL)=846.675 | | E(DIHE)=1506.584 E(IMPR)=189.122 E(VDW )=1093.725 E(ELEC)=-16824.931 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=51.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.984 E(kin)=29.050 temperature=2.333 | | Etotal =101.296 grad(E)=0.275 E(BOND)=26.758 E(ANGL)=20.444 | | E(DIHE)=11.887 E(IMPR)=15.807 E(VDW )=27.874 E(ELEC)=79.295 | | E(HARM)=0.000 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=6.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8929.031 E(kin)=3141.769 temperature=252.336 | | Etotal =-12070.800 grad(E)=24.005 E(BOND)=1217.560 E(ANGL)=819.463 | | E(DIHE)=1496.354 E(IMPR)=183.266 E(VDW )=1179.630 E(ELEC)=-17026.702 | | E(HARM)=0.000 E(CDIH)=0.268 E(NCS )=0.000 E(NOE )=59.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8937.954 E(kin)=3113.382 temperature=250.056 | | Etotal =-12051.336 grad(E)=24.364 E(BOND)=1211.131 E(ANGL)=834.364 | | E(DIHE)=1493.556 E(IMPR)=190.928 E(VDW )=1113.267 E(ELEC)=-16945.543 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=48.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.595 E(kin)=16.788 temperature=1.348 | | Etotal =17.572 grad(E)=0.143 E(BOND)=25.275 E(ANGL)=18.886 | | E(DIHE)=4.374 E(IMPR)=5.962 E(VDW )=29.646 E(ELEC)=34.734 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=3.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8821.676 E(kin)=3132.645 temperature=251.603 | | Etotal =-11954.322 grad(E)=24.601 E(BOND)=1223.717 E(ANGL)=842.571 | | E(DIHE)=1502.241 E(IMPR)=189.724 E(VDW )=1100.239 E(ELEC)=-16865.135 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=50.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.643 E(kin)=29.019 temperature=2.331 | | Etotal =107.933 grad(E)=0.292 E(BOND)=27.739 E(ANGL)=20.765 | | E(DIHE)=11.760 E(IMPR)=13.384 E(VDW )=29.930 E(ELEC)=88.469 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=6.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 507873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8921.727 E(kin)=3122.412 temperature=250.781 | | Etotal =-12044.140 grad(E)=24.568 E(BOND)=1270.670 E(ANGL)=863.197 | | E(DIHE)=1512.554 E(IMPR)=195.364 E(VDW )=1189.865 E(ELEC)=-17127.000 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=49.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8916.370 E(kin)=3112.136 temperature=249.956 | | Etotal =-12028.506 grad(E)=24.452 E(BOND)=1217.167 E(ANGL)=832.631 | | E(DIHE)=1504.038 E(IMPR)=188.325 E(VDW )=1212.750 E(ELEC)=-17039.001 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=53.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.282 E(kin)=18.632 temperature=1.496 | | Etotal =19.895 grad(E)=0.211 E(BOND)=25.257 E(ANGL)=19.771 | | E(DIHE)=6.122 E(IMPR)=13.004 E(VDW )=15.250 E(ELEC)=28.574 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=9.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8845.350 E(kin)=3127.518 temperature=251.191 | | Etotal =-11972.868 grad(E)=24.564 E(BOND)=1222.080 E(ANGL)=840.086 | | E(DIHE)=1502.691 E(IMPR)=189.374 E(VDW )=1128.367 E(ELEC)=-16908.601 | | E(HARM)=0.000 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=51.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.805 E(kin)=28.235 temperature=2.268 | | Etotal =99.337 grad(E)=0.282 E(BOND)=27.288 E(ANGL)=20.968 | | E(DIHE)=10.663 E(IMPR)=13.304 E(VDW )=55.709 E(ELEC)=108.361 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=7.061 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.00233 -0.00837 0.00682 ang. mom. [amu A/ps] : 7118.73049 44326.43566 85696.13186 kin. ener. [Kcal/mol] : 0.03044 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-9196.198 E(kin)=2772.743 temperature=222.697 | | Etotal =-11968.941 grad(E)=25.021 E(BOND)=1255.769 E(ANGL)=889.917 | | E(DIHE)=1512.554 E(IMPR)=258.744 E(VDW )=1189.865 E(ELEC)=-17127.000 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=49.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9560.072 E(kin)=2819.419 temperature=226.446 | | Etotal =-12379.491 grad(E)=23.650 E(BOND)=1203.473 E(ANGL)=763.759 | | E(DIHE)=1493.137 E(IMPR)=184.080 E(VDW )=1162.624 E(ELEC)=-17246.768 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=59.632 | | 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)=-9407.847 E(kin)=2846.463 temperature=228.618 | | Etotal =-12254.310 grad(E)=23.864 E(BOND)=1185.080 E(ANGL)=791.186 | | E(DIHE)=1502.785 E(IMPR)=188.463 E(VDW )=1220.642 E(ELEC)=-17202.176 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=58.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.704 E(kin)=24.277 temperature=1.950 | | Etotal =100.669 grad(E)=0.331 E(BOND)=25.555 E(ANGL)=32.132 | | E(DIHE)=6.941 E(IMPR)=16.524 E(VDW )=31.043 E(ELEC)=48.834 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 509980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9671.150 E(kin)=2805.180 temperature=225.302 | | Etotal =-12476.330 grad(E)=23.253 E(BOND)=1153.380 E(ANGL)=742.377 | | E(DIHE)=1501.462 E(IMPR)=182.236 E(VDW )=1142.860 E(ELEC)=-17256.979 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=56.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9631.772 E(kin)=2814.136 temperature=226.021 | | Etotal =-12445.908 grad(E)=23.412 E(BOND)=1150.724 E(ANGL)=774.142 | | E(DIHE)=1500.937 E(IMPR)=178.604 E(VDW )=1130.455 E(ELEC)=-17235.810 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=53.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.798 E(kin)=18.347 temperature=1.474 | | Etotal =29.319 grad(E)=0.195 E(BOND)=28.596 E(ANGL)=19.193 | | E(DIHE)=3.956 E(IMPR)=6.963 E(VDW )=14.260 E(ELEC)=30.714 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=3.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9519.810 E(kin)=2830.299 temperature=227.320 | | Etotal =-12350.109 grad(E)=23.638 E(BOND)=1167.902 E(ANGL)=782.664 | | E(DIHE)=1501.861 E(IMPR)=183.534 E(VDW )=1175.548 E(ELEC)=-17218.993 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=56.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.740 E(kin)=26.912 temperature=2.161 | | Etotal =121.138 grad(E)=0.353 E(BOND)=32.101 E(ANGL)=27.804 | | E(DIHE)=5.725 E(IMPR)=13.604 E(VDW )=51.156 E(ELEC)=44.123 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=5.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9672.898 E(kin)=2828.255 temperature=227.155 | | Etotal =-12501.153 grad(E)=23.020 E(BOND)=1172.731 E(ANGL)=725.478 | | E(DIHE)=1497.889 E(IMPR)=192.811 E(VDW )=1161.106 E(ELEC)=-17304.235 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=51.752 | | 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)=-9660.469 E(kin)=2802.303 temperature=225.071 | | Etotal =-12462.772 grad(E)=23.325 E(BOND)=1145.489 E(ANGL)=761.632 | | E(DIHE)=1502.530 E(IMPR)=182.532 E(VDW )=1157.130 E(ELEC)=-17268.609 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=54.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.568 E(kin)=16.370 temperature=1.315 | | Etotal =17.761 grad(E)=0.224 E(BOND)=28.929 E(ANGL)=15.906 | | E(DIHE)=4.332 E(IMPR)=6.980 E(VDW )=23.654 E(ELEC)=33.023 | | E(HARM)=0.000 E(CDIH)=0.796 E(NCS )=0.000 E(NOE )=3.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9566.696 E(kin)=2820.967 temperature=226.570 | | Etotal =-12387.663 grad(E)=23.533 E(BOND)=1160.431 E(ANGL)=775.654 | | E(DIHE)=1502.084 E(IMPR)=183.200 E(VDW )=1169.409 E(ELEC)=-17235.532 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=55.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.299 E(kin)=27.319 temperature=2.194 | | Etotal =112.733 grad(E)=0.349 E(BOND)=32.826 E(ANGL)=26.420 | | E(DIHE)=5.311 E(IMPR)=11.825 E(VDW )=44.794 E(ELEC)=46.994 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=4.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9700.117 E(kin)=2818.217 temperature=226.349 | | Etotal =-12518.334 grad(E)=22.901 E(BOND)=1170.467 E(ANGL)=784.980 | | E(DIHE)=1501.441 E(IMPR)=185.478 E(VDW )=1269.529 E(ELEC)=-17481.502 | | E(HARM)=0.000 E(CDIH)=0.025 E(NCS )=0.000 E(NOE )=51.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9688.304 E(kin)=2804.292 temperature=225.231 | | Etotal =-12492.596 grad(E)=23.250 E(BOND)=1157.065 E(ANGL)=757.119 | | E(DIHE)=1507.197 E(IMPR)=181.134 E(VDW )=1242.740 E(ELEC)=-17393.855 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=55.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.841 E(kin)=17.943 temperature=1.441 | | Etotal =19.828 grad(E)=0.248 E(BOND)=26.426 E(ANGL)=21.292 | | E(DIHE)=3.405 E(IMPR)=9.119 E(VDW )=39.770 E(ELEC)=57.195 | | E(HARM)=0.000 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=2.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9597.098 E(kin)=2816.798 temperature=226.235 | | Etotal =-12413.896 grad(E)=23.463 E(BOND)=1159.590 E(ANGL)=771.020 | | E(DIHE)=1503.362 E(IMPR)=182.683 E(VDW )=1187.741 E(ELEC)=-17275.113 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=55.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.387 E(kin)=26.313 temperature=2.113 | | Etotal =108.141 grad(E)=0.349 E(BOND)=31.383 E(ANGL)=26.481 | | E(DIHE)=5.381 E(IMPR)=11.246 E(VDW )=53.931 E(ELEC)=84.700 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=4.318 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.05219 0.03129 0.00108 ang. mom. [amu A/ps] : -57708.70770 37422.13438-155662.86578 kin. ener. [Kcal/mol] : 0.92447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-10004.155 E(kin)=2488.406 temperature=199.860 | | Etotal =-12492.561 grad(E)=23.002 E(BOND)=1157.181 E(ANGL)=811.440 | | E(DIHE)=1501.441 E(IMPR)=198.076 E(VDW )=1269.529 E(ELEC)=-17481.502 | | E(HARM)=0.000 E(CDIH)=0.025 E(NCS )=0.000 E(NOE )=51.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10338.218 E(kin)=2478.333 temperature=199.051 | | Etotal =-12816.551 grad(E)=21.945 E(BOND)=1114.418 E(ANGL)=680.463 | | E(DIHE)=1493.823 E(IMPR)=171.194 E(VDW )=1158.026 E(ELEC)=-17489.945 | | E(HARM)=0.000 E(CDIH)=0.630 E(NCS )=0.000 E(NOE )=54.840 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10226.013 E(kin)=2530.572 temperature=203.247 | | Etotal =-12756.585 grad(E)=21.894 E(BOND)=1096.813 E(ANGL)=702.882 | | E(DIHE)=1501.332 E(IMPR)=176.906 E(VDW )=1230.727 E(ELEC)=-17517.704 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=51.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.364 E(kin)=31.503 temperature=2.530 | | Etotal =79.756 grad(E)=0.287 E(BOND)=26.859 E(ANGL)=25.013 | | E(DIHE)=5.455 E(IMPR)=10.179 E(VDW )=36.086 E(ELEC)=41.076 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10342.425 E(kin)=2479.932 temperature=199.179 | | Etotal =-12822.357 grad(E)=22.027 E(BOND)=1096.434 E(ANGL)=692.618 | | E(DIHE)=1508.490 E(IMPR)=165.916 E(VDW )=1234.159 E(ELEC)=-17574.682 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=53.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10335.328 E(kin)=2490.620 temperature=200.038 | | Etotal =-12825.948 grad(E)=21.695 E(BOND)=1080.207 E(ANGL)=694.227 | | E(DIHE)=1500.585 E(IMPR)=166.424 E(VDW )=1177.909 E(ELEC)=-17503.428 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=56.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.476 E(kin)=14.427 temperature=1.159 | | Etotal =15.507 grad(E)=0.191 E(BOND)=24.168 E(ANGL)=13.855 | | E(DIHE)=6.334 E(IMPR)=5.656 E(VDW )=26.385 E(ELEC)=43.742 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=6.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10280.670 E(kin)=2510.596 temperature=201.642 | | Etotal =-12791.267 grad(E)=21.795 E(BOND)=1088.510 E(ANGL)=698.555 | | E(DIHE)=1500.959 E(IMPR)=171.665 E(VDW )=1204.318 E(ELEC)=-17510.566 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=54.252 | | 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 100 steps ----------------------- | E(kin)+E(total)=90.254 E(kin)=31.612 temperature=2.539 | | Etotal =67.108 grad(E)=0.263 E(BOND)=26.864 E(ANGL)=20.677 | | E(DIHE)=5.923 E(IMPR)=9.761 E(VDW )=41.190 E(ELEC)=43.026 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=5.726 | | 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 516719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10437.406 E(kin)=2485.782 temperature=199.649 | | Etotal =-12923.188 grad(E)=21.605 E(BOND)=1119.729 E(ANGL)=669.180 | | E(DIHE)=1498.811 E(IMPR)=174.338 E(VDW )=1344.511 E(ELEC)=-17787.840 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=57.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10406.017 E(kin)=2501.715 temperature=200.929 | | Etotal =-12907.732 grad(E)=21.568 E(BOND)=1081.428 E(ANGL)=691.434 | | E(DIHE)=1502.755 E(IMPR)=166.750 E(VDW )=1277.868 E(ELEC)=-17686.256 | | E(HARM)=0.000 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=56.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.831 E(kin)=15.700 temperature=1.261 | | Etotal =23.724 grad(E)=0.148 E(BOND)=23.657 E(ANGL)=18.638 | | E(DIHE)=4.759 E(IMPR)=6.235 E(VDW )=38.144 E(ELEC)=50.905 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10322.453 E(kin)=2507.636 temperature=201.404 | | Etotal =-12830.088 grad(E)=21.719 E(BOND)=1086.149 E(ANGL)=696.181 | | E(DIHE)=1501.557 E(IMPR)=170.027 E(VDW )=1228.835 E(ELEC)=-17569.129 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=55.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=95.813 E(kin)=27.675 temperature=2.223 | | Etotal =78.767 grad(E)=0.255 E(BOND)=26.054 E(ANGL)=20.300 | | E(DIHE)=5.626 E(IMPR)=9.046 E(VDW )=53.087 E(ELEC)=94.643 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10494.805 E(kin)=2509.910 temperature=201.587 | | Etotal =-13004.715 grad(E)=21.437 E(BOND)=1106.836 E(ANGL)=698.928 | | E(DIHE)=1498.864 E(IMPR)=169.279 E(VDW )=1264.025 E(ELEC)=-17797.941 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=53.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10459.442 E(kin)=2498.061 temperature=200.635 | | Etotal =-12957.503 grad(E)=21.492 E(BOND)=1082.500 E(ANGL)=684.653 | | E(DIHE)=1493.697 E(IMPR)=165.627 E(VDW )=1301.185 E(ELEC)=-17743.225 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=56.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.930 E(kin)=15.019 temperature=1.206 | | Etotal =27.826 grad(E)=0.185 E(BOND)=26.000 E(ANGL)=18.182 | | E(DIHE)=6.059 E(IMPR)=5.680 E(VDW )=38.129 E(ELEC)=29.382 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=3.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10356.700 E(kin)=2505.242 temperature=201.212 | | Etotal =-12861.942 grad(E)=21.662 E(BOND)=1085.237 E(ANGL)=693.299 | | E(DIHE)=1499.592 E(IMPR)=168.927 E(VDW )=1246.922 E(ELEC)=-17612.653 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=55.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.534 E(kin)=25.456 temperature=2.045 | | Etotal =88.830 grad(E)=0.259 E(BOND)=26.089 E(ANGL)=20.411 | | E(DIHE)=6.671 E(IMPR)=8.548 E(VDW )=58.810 E(ELEC)=112.324 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.00575 -0.02141 0.03397 ang. mom. [amu A/ps] : 10808.76225 -51428.48226 129658.78958 kin. ener. [Kcal/mol] : 0.41053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-10828.634 E(kin)=2159.487 temperature=173.442 | | Etotal =-12988.120 grad(E)=21.471 E(BOND)=1095.448 E(ANGL)=722.751 | | E(DIHE)=1498.864 E(IMPR)=173.439 E(VDW )=1264.025 E(ELEC)=-17797.941 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=53.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 520736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11070.473 E(kin)=2201.469 temperature=176.814 | | Etotal =-13271.942 grad(E)=21.047 E(BOND)=1065.646 E(ANGL)=643.395 | | E(DIHE)=1493.833 E(IMPR)=173.628 E(VDW )=1384.823 E(ELEC)=-18086.408 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=51.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10967.508 E(kin)=2209.710 temperature=177.476 | | Etotal =-13177.218 grad(E)=21.140 E(BOND)=1053.203 E(ANGL)=658.309 | | E(DIHE)=1495.450 E(IMPR)=163.969 E(VDW )=1314.702 E(ELEC)=-17921.478 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=56.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.074 E(kin)=24.709 temperature=1.985 | | Etotal =85.293 grad(E)=0.259 E(BOND)=27.742 E(ANGL)=24.797 | | E(DIHE)=4.190 E(IMPR)=5.657 E(VDW )=39.355 E(ELEC)=97.690 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=4.237 | | 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 521019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11162.509 E(kin)=2180.631 temperature=175.141 | | Etotal =-13343.140 grad(E)=20.727 E(BOND)=1044.372 E(ANGL)=619.856 | | E(DIHE)=1487.022 E(IMPR)=160.792 E(VDW )=1373.796 E(ELEC)=-18084.063 | | E(HARM)=0.000 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=54.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11148.448 E(kin)=2189.598 temperature=175.861 | | Etotal =-13338.047 grad(E)=20.675 E(BOND)=1039.125 E(ANGL)=636.075 | | E(DIHE)=1489.856 E(IMPR)=160.639 E(VDW )=1389.002 E(ELEC)=-18108.424 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=54.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.671 E(kin)=20.209 temperature=1.623 | | Etotal =26.171 grad(E)=0.163 E(BOND)=27.072 E(ANGL)=13.789 | | E(DIHE)=2.681 E(IMPR)=9.558 E(VDW )=13.704 E(ELEC)=30.924 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=2.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11057.978 E(kin)=2199.654 temperature=176.668 | | Etotal =-13257.632 grad(E)=20.908 E(BOND)=1046.164 E(ANGL)=647.192 | | E(DIHE)=1492.653 E(IMPR)=162.304 E(VDW )=1351.852 E(ELEC)=-18014.951 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=55.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.885 E(kin)=24.710 temperature=1.985 | | Etotal =102.208 grad(E)=0.317 E(BOND)=28.299 E(ANGL)=22.937 | | E(DIHE)=4.494 E(IMPR)=8.028 E(VDW )=47.418 E(ELEC)=118.267 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11207.150 E(kin)=2193.165 temperature=176.147 | | Etotal =-13400.315 grad(E)=20.329 E(BOND)=1019.464 E(ANGL)=614.190 | | E(DIHE)=1500.559 E(IMPR)=140.380 E(VDW )=1357.898 E(ELEC)=-18083.846 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=50.340 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11193.842 E(kin)=2184.264 temperature=175.432 | | Etotal =-13378.105 grad(E)=20.581 E(BOND)=1025.610 E(ANGL)=630.646 | | E(DIHE)=1495.210 E(IMPR)=153.696 E(VDW )=1350.940 E(ELEC)=-18090.363 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=54.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.113 E(kin)=14.815 temperature=1.190 | | Etotal =18.347 grad(E)=0.120 E(BOND)=31.383 E(ANGL)=12.445 | | E(DIHE)=6.345 E(IMPR)=6.884 E(VDW )=13.190 E(ELEC)=30.501 | | E(HARM)=0.000 E(CDIH)=0.959 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 150 steps ----------------------------- | E(kin)+E(total)=-11103.266 E(kin)=2194.524 temperature=176.256 | | Etotal =-13297.790 grad(E)=20.799 E(BOND)=1039.313 E(ANGL)=641.677 | | E(DIHE)=1493.505 E(IMPR)=159.435 E(VDW )=1351.548 E(ELEC)=-18040.088 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=55.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.623 E(kin)=23.084 temperature=1.854 | | Etotal =101.497 grad(E)=0.309 E(BOND)=30.920 E(ANGL)=21.522 | | E(DIHE)=5.323 E(IMPR)=8.674 E(VDW )=39.461 E(ELEC)=104.396 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11212.704 E(kin)=2185.678 temperature=175.546 | | Etotal =-13398.382 grad(E)=20.568 E(BOND)=1009.265 E(ANGL)=633.172 | | E(DIHE)=1502.877 E(IMPR)=157.632 E(VDW )=1379.322 E(ELEC)=-18136.083 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=53.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11214.259 E(kin)=2179.588 temperature=175.057 | | Etotal =-13393.847 grad(E)=20.565 E(BOND)=1023.993 E(ANGL)=627.686 | | E(DIHE)=1498.138 E(IMPR)=159.156 E(VDW )=1357.290 E(ELEC)=-18112.698 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=51.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.531 E(kin)=10.596 temperature=0.851 | | Etotal =11.383 grad(E)=0.098 E(BOND)=27.652 E(ANGL)=11.153 | | E(DIHE)=2.616 E(IMPR)=9.544 E(VDW )=11.342 E(ELEC)=31.953 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11131.014 E(kin)=2190.790 temperature=175.957 | | Etotal =-13321.804 grad(E)=20.740 E(BOND)=1035.483 E(ANGL)=638.179 | | E(DIHE)=1494.663 E(IMPR)=159.365 E(VDW )=1352.983 E(ELEC)=-18058.241 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=54.311 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.782 E(kin)=21.669 temperature=1.740 | | Etotal =97.410 grad(E)=0.291 E(BOND)=30.858 E(ANGL)=20.377 | | E(DIHE)=5.195 E(IMPR)=8.900 E(VDW )=34.730 E(ELEC)=97.045 | | E(HARM)=0.000 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=4.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.00053 -0.00286 -0.01416 ang. mom. [amu A/ps] : -77879.36923 151700.42520 23005.09816 kin. ener. [Kcal/mol] : 0.05217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-11478.966 E(kin)=1897.076 temperature=152.366 | | Etotal =-13376.042 grad(E)=20.705 E(BOND)=1003.601 E(ANGL)=655.658 | | E(DIHE)=1502.877 E(IMPR)=163.150 E(VDW )=1379.322 E(ELEC)=-18136.083 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=53.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11840.304 E(kin)=1913.008 temperature=153.646 | | Etotal =-13753.312 grad(E)=18.947 E(BOND)=954.930 E(ANGL)=565.527 | | E(DIHE)=1495.300 E(IMPR)=139.676 E(VDW )=1383.598 E(ELEC)=-18347.162 | | E(HARM)=0.000 E(CDIH)=0.452 E(NCS )=0.000 E(NOE )=54.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11698.670 E(kin)=1911.480 temperature=153.523 | | Etotal =-13610.150 grad(E)=19.572 E(BOND)=967.845 E(ANGL)=595.576 | | E(DIHE)=1500.959 E(IMPR)=150.735 E(VDW )=1356.962 E(ELEC)=-18236.782 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=53.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.008 E(kin)=23.936 temperature=1.922 | | Etotal =88.047 grad(E)=0.294 E(BOND)=21.546 E(ANGL)=14.138 | | E(DIHE)=2.677 E(IMPR)=6.302 E(VDW )=18.874 E(ELEC)=51.980 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=4.605 | | 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 524482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11903.937 E(kin)=1870.627 temperature=150.242 | | Etotal =-13774.563 grad(E)=19.080 E(BOND)=966.084 E(ANGL)=572.704 | | E(DIHE)=1483.825 E(IMPR)=156.599 E(VDW )=1542.622 E(ELEC)=-18551.344 | | E(HARM)=0.000 E(CDIH)=0.402 E(NCS )=0.000 E(NOE )=54.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11876.894 E(kin)=1874.683 temperature=150.568 | | Etotal =-13751.577 grad(E)=19.132 E(BOND)=955.430 E(ANGL)=566.246 | | E(DIHE)=1493.038 E(IMPR)=152.694 E(VDW )=1470.129 E(ELEC)=-18444.638 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=54.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.887 E(kin)=14.295 temperature=1.148 | | Etotal =17.425 grad(E)=0.180 E(BOND)=13.756 E(ANGL)=9.193 | | E(DIHE)=4.196 E(IMPR)=5.621 E(VDW )=52.237 E(ELEC)=61.282 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11787.782 E(kin)=1893.081 temperature=152.046 | | Etotal =-13680.863 grad(E)=19.352 E(BOND)=961.638 E(ANGL)=580.911 | | E(DIHE)=1496.998 E(IMPR)=151.714 E(VDW )=1413.546 E(ELEC)=-18340.710 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=54.031 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.453 E(kin)=26.966 temperature=2.166 | | Etotal =95.018 grad(E)=0.329 E(BOND)=19.112 E(ANGL)=18.901 | | E(DIHE)=5.298 E(IMPR)=6.051 E(VDW )=68.878 E(ELEC)=118.447 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 525384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11938.163 E(kin)=1868.231 temperature=150.050 | | Etotal =-13806.394 grad(E)=18.831 E(BOND)=924.691 E(ANGL)=581.523 | | E(DIHE)=1499.449 E(IMPR)=147.411 E(VDW )=1491.678 E(ELEC)=-18503.862 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=50.813 | | 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)=-11947.009 E(kin)=1871.713 temperature=150.329 | | Etotal =-13818.722 grad(E)=18.919 E(BOND)=945.968 E(ANGL)=564.767 | | E(DIHE)=1490.721 E(IMPR)=148.837 E(VDW )=1508.985 E(ELEC)=-18530.807 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=51.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.714 E(kin)=17.971 temperature=1.443 | | Etotal =19.929 grad(E)=0.212 E(BOND)=14.480 E(ANGL)=9.813 | | E(DIHE)=5.036 E(IMPR)=6.878 E(VDW )=14.584 E(ELEC)=15.352 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=3.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11840.858 E(kin)=1885.959 temperature=151.474 | | Etotal =-13726.816 grad(E)=19.208 E(BOND)=956.414 E(ANGL)=575.530 | | E(DIHE)=1494.906 E(IMPR)=150.755 E(VDW )=1445.359 E(ELEC)=-18404.076 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=53.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.984 E(kin)=26.342 temperature=2.116 | | Etotal =101.856 grad(E)=0.359 E(BOND)=19.182 E(ANGL)=18.116 | | E(DIHE)=5.993 E(IMPR)=6.482 E(VDW )=72.511 E(ELEC)=132.144 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=4.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11914.815 E(kin)=1870.235 temperature=150.211 | | Etotal =-13785.050 grad(E)=19.028 E(BOND)=951.135 E(ANGL)=577.563 | | E(DIHE)=1498.585 E(IMPR)=136.985 E(VDW )=1428.739 E(ELEC)=-18432.330 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11929.983 E(kin)=1865.047 temperature=149.794 | | Etotal =-13795.031 grad(E)=18.970 E(BOND)=948.026 E(ANGL)=569.649 | | E(DIHE)=1500.994 E(IMPR)=139.688 E(VDW )=1434.227 E(ELEC)=-18442.084 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=53.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.123 E(kin)=12.945 temperature=1.040 | | Etotal =14.607 grad(E)=0.097 E(BOND)=14.035 E(ANGL)=9.474 | | E(DIHE)=2.706 E(IMPR)=5.473 E(VDW )=23.012 E(ELEC)=26.951 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=5.899 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11863.139 E(kin)=1880.731 temperature=151.054 | | Etotal =-13743.870 grad(E)=19.148 E(BOND)=954.317 E(ANGL)=574.060 | | E(DIHE)=1496.428 E(IMPR)=147.988 E(VDW )=1442.576 E(ELEC)=-18413.578 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=53.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.730 E(kin)=25.383 temperature=2.039 | | Etotal =93.310 grad(E)=0.331 E(BOND)=18.396 E(ANGL)=16.585 | | E(DIHE)=5.977 E(IMPR)=7.872 E(VDW )=64.024 E(ELEC)=116.400 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=4.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : -0.00372 -0.00255 0.00274 ang. mom. [amu A/ps] : 58710.91075 55248.36785 71136.24693 kin. ener. [Kcal/mol] : 0.00693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-12228.619 E(kin)=1532.764 temperature=123.106 | | Etotal =-13761.383 grad(E)=19.165 E(BOND)=951.135 E(ANGL)=598.190 | | E(DIHE)=1498.585 E(IMPR)=140.025 E(VDW )=1428.739 E(ELEC)=-18432.330 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12547.358 E(kin)=1580.406 temperature=126.933 | | Etotal =-14127.764 grad(E)=17.559 E(BOND)=904.059 E(ANGL)=507.266 | | E(DIHE)=1498.949 E(IMPR)=128.154 E(VDW )=1482.640 E(ELEC)=-18708.086 | | E(HARM)=0.000 E(CDIH)=0.473 E(NCS )=0.000 E(NOE )=58.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12415.809 E(kin)=1595.955 temperature=128.182 | | Etotal =-14011.765 grad(E)=17.851 E(BOND)=892.165 E(ANGL)=525.685 | | E(DIHE)=1499.393 E(IMPR)=134.136 E(VDW )=1417.962 E(ELEC)=-18534.648 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=52.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.758 E(kin)=23.889 temperature=1.919 | | Etotal =96.408 grad(E)=0.364 E(BOND)=24.063 E(ANGL)=16.704 | | E(DIHE)=2.034 E(IMPR)=6.540 E(VDW )=30.626 E(ELEC)=90.642 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=2.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12620.291 E(kin)=1550.084 temperature=124.497 | | Etotal =-14170.375 grad(E)=17.344 E(BOND)=891.200 E(ANGL)=506.909 | | E(DIHE)=1484.392 E(IMPR)=138.473 E(VDW )=1582.789 E(ELEC)=-18826.227 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=50.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12596.753 E(kin)=1564.393 temperature=125.647 | | Etotal =-14161.146 grad(E)=17.361 E(BOND)=877.351 E(ANGL)=497.204 | | E(DIHE)=1491.452 E(IMPR)=136.800 E(VDW )=1525.297 E(ELEC)=-18746.148 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=55.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.254 E(kin)=13.251 temperature=1.064 | | Etotal =19.515 grad(E)=0.184 E(BOND)=19.914 E(ANGL)=8.294 | | E(DIHE)=3.720 E(IMPR)=5.712 E(VDW )=26.436 E(ELEC)=43.275 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12506.281 E(kin)=1580.174 temperature=126.914 | | Etotal =-14086.455 grad(E)=17.606 E(BOND)=884.758 E(ANGL)=511.445 | | E(DIHE)=1495.422 E(IMPR)=135.468 E(VDW )=1471.630 E(ELEC)=-18640.398 | | E(HARM)=0.000 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=54.013 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.249 E(kin)=24.943 temperature=2.003 | | Etotal =102.061 grad(E)=0.378 E(BOND)=23.295 E(ANGL)=19.409 | | E(DIHE)=4.975 E(IMPR)=6.283 E(VDW )=60.816 E(ELEC)=127.387 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=4.005 | | 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 529263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12615.019 E(kin)=1576.409 temperature=126.612 | | Etotal =-14191.428 grad(E)=17.143 E(BOND)=850.092 E(ANGL)=502.401 | | E(DIHE)=1497.525 E(IMPR)=131.179 E(VDW )=1486.918 E(ELEC)=-18714.962 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=54.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12627.991 E(kin)=1556.248 temperature=124.992 | | Etotal =-14184.239 grad(E)=17.265 E(BOND)=873.694 E(ANGL)=498.426 | | E(DIHE)=1490.133 E(IMPR)=137.606 E(VDW )=1537.516 E(ELEC)=-18775.795 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=53.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.946 E(kin)=12.003 temperature=0.964 | | Etotal =13.105 grad(E)=0.125 E(BOND)=23.033 E(ANGL)=9.197 | | E(DIHE)=3.245 E(IMPR)=6.456 E(VDW )=35.930 E(ELEC)=44.361 | | E(HARM)=0.000 E(CDIH)=0.507 E(NCS )=0.000 E(NOE )=2.346 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12546.851 E(kin)=1572.199 temperature=126.273 | | Etotal =-14119.050 grad(E)=17.493 E(BOND)=881.070 E(ANGL)=507.105 | | E(DIHE)=1493.659 E(IMPR)=136.181 E(VDW )=1493.592 E(ELEC)=-18685.530 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=53.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.382 E(kin)=24.290 temperature=1.951 | | Etotal =95.532 grad(E)=0.356 E(BOND)=23.787 E(ANGL)=17.804 | | E(DIHE)=5.121 E(IMPR)=6.421 E(VDW )=62.134 E(ELEC)=124.692 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12636.846 E(kin)=1550.234 temperature=124.509 | | Etotal =-14187.079 grad(E)=17.445 E(BOND)=880.207 E(ANGL)=502.954 | | E(DIHE)=1499.755 E(IMPR)=137.034 E(VDW )=1499.408 E(ELEC)=-18767.649 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=60.420 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12637.990 E(kin)=1558.884 temperature=125.204 | | Etotal =-14196.873 grad(E)=17.221 E(BOND)=871.494 E(ANGL)=502.246 | | E(DIHE)=1500.659 E(IMPR)=131.991 E(VDW )=1513.480 E(ELEC)=-18772.053 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=54.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.964 E(kin)=10.357 temperature=0.832 | | Etotal =10.008 grad(E)=0.138 E(BOND)=18.315 E(ANGL)=6.420 | | E(DIHE)=2.468 E(IMPR)=5.167 E(VDW )=16.471 E(ELEC)=29.735 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=4.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12569.636 E(kin)=1568.870 temperature=126.006 | | Etotal =-14138.506 grad(E)=17.425 E(BOND)=878.676 E(ANGL)=505.890 | | E(DIHE)=1495.409 E(IMPR)=135.133 E(VDW )=1498.564 E(ELEC)=-18707.161 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=53.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.098 E(kin)=22.418 temperature=1.801 | | Etotal =89.473 grad(E)=0.337 E(BOND)=22.922 E(ANGL)=15.889 | | E(DIHE)=5.512 E(IMPR)=6.394 E(VDW )=55.114 E(ELEC)=115.264 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.01811 0.00541 0.00547 ang. mom. [amu A/ps] : 71796.08062 91210.86651 -72438.10100 kin. ener. [Kcal/mol] : 0.09666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-12948.017 E(kin)=1222.912 temperature=98.220 | | Etotal =-14170.929 grad(E)=17.525 E(BOND)=880.207 E(ANGL)=519.105 | | E(DIHE)=1499.755 E(IMPR)=137.034 E(VDW )=1499.408 E(ELEC)=-18767.649 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=60.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 530838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13256.654 E(kin)=1254.935 temperature=100.792 | | Etotal =-14511.589 grad(E)=15.929 E(BOND)=823.250 E(ANGL)=458.922 | | E(DIHE)=1488.083 E(IMPR)=122.656 E(VDW )=1517.919 E(ELEC)=-18976.443 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=52.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13127.811 E(kin)=1283.383 temperature=103.077 | | Etotal =-14411.194 grad(E)=16.151 E(BOND)=831.704 E(ANGL)=468.172 | | E(DIHE)=1495.832 E(IMPR)=127.532 E(VDW )=1486.971 E(ELEC)=-18877.085 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=54.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.611 E(kin)=19.900 temperature=1.598 | | Etotal =87.015 grad(E)=0.445 E(BOND)=17.366 E(ANGL)=15.396 | | E(DIHE)=2.870 E(IMPR)=5.212 E(VDW )=10.389 E(ELEC)=58.967 | | E(HARM)=0.000 E(CDIH)=0.383 E(NCS )=0.000 E(NOE )=2.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13312.424 E(kin)=1240.721 temperature=99.650 | | Etotal =-14553.145 grad(E)=15.684 E(BOND)=837.837 E(ANGL)=438.162 | | E(DIHE)=1488.933 E(IMPR)=127.392 E(VDW )=1614.199 E(ELEC)=-19113.946 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=53.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13289.229 E(kin)=1251.316 temperature=100.501 | | Etotal =-14540.545 grad(E)=15.695 E(BOND)=821.623 E(ANGL)=439.367 | | E(DIHE)=1493.346 E(IMPR)=124.852 E(VDW )=1587.434 E(ELEC)=-19062.144 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=54.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.657 E(kin)=12.348 temperature=0.992 | | Etotal =20.547 grad(E)=0.255 E(BOND)=9.790 E(ANGL)=11.710 | | E(DIHE)=2.741 E(IMPR)=4.280 E(VDW )=29.802 E(ELEC)=41.225 | | E(HARM)=0.000 E(CDIH)=0.340 E(NCS )=0.000 E(NOE )=4.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13208.520 E(kin)=1267.350 temperature=101.789 | | Etotal =-14475.870 grad(E)=15.923 E(BOND)=826.663 E(ANGL)=453.770 | | E(DIHE)=1494.589 E(IMPR)=126.192 E(VDW )=1537.203 E(ELEC)=-18969.615 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=106.474 E(kin)=23.050 temperature=1.851 | | Etotal =90.442 grad(E)=0.428 E(BOND)=14.971 E(ANGL)=19.862 | | E(DIHE)=3.069 E(IMPR)=4.953 E(VDW )=54.966 E(ELEC)=105.593 | | E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13336.668 E(kin)=1260.714 temperature=101.256 | | Etotal =-14597.383 grad(E)=15.189 E(BOND)=819.336 E(ANGL)=453.524 | | E(DIHE)=1482.224 E(IMPR)=125.846 E(VDW )=1563.844 E(ELEC)=-19096.417 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=53.093 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13320.550 E(kin)=1248.099 temperature=100.243 | | Etotal =-14568.650 grad(E)=15.597 E(BOND)=821.033 E(ANGL)=438.754 | | E(DIHE)=1483.725 E(IMPR)=129.417 E(VDW )=1595.145 E(ELEC)=-19092.560 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=54.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.518 E(kin)=9.887 temperature=0.794 | | Etotal =14.247 grad(E)=0.173 E(BOND)=11.797 E(ANGL)=7.060 | | E(DIHE)=2.718 E(IMPR)=4.319 E(VDW )=13.161 E(ELEC)=13.378 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=2.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13245.864 E(kin)=1260.933 temperature=101.274 | | Etotal =-14506.796 grad(E)=15.815 E(BOND)=824.787 E(ANGL)=448.764 | | E(DIHE)=1490.968 E(IMPR)=127.267 E(VDW )=1556.517 E(ELEC)=-19010.597 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=54.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.868 E(kin)=21.660 temperature=1.740 | | Etotal =86.219 grad(E)=0.395 E(BOND)=14.242 E(ANGL)=18.158 | | E(DIHE)=5.913 E(IMPR)=4.989 E(VDW )=53.085 E(ELEC)=104.173 | | E(HARM)=0.000 E(CDIH)=0.380 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13317.105 E(kin)=1248.619 temperature=100.285 | | Etotal =-14565.724 grad(E)=15.757 E(BOND)=845.513 E(ANGL)=437.745 | | E(DIHE)=1503.516 E(IMPR)=125.065 E(VDW )=1568.760 E(ELEC)=-19103.595 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=56.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13318.870 E(kin)=1242.991 temperature=99.833 | | Etotal =-14561.861 grad(E)=15.596 E(BOND)=816.423 E(ANGL)=445.724 | | E(DIHE)=1490.342 E(IMPR)=125.596 E(VDW )=1560.616 E(ELEC)=-19053.791 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=52.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.368 E(kin)=10.839 temperature=0.871 | | Etotal =10.665 grad(E)=0.147 E(BOND)=15.294 E(ANGL)=8.684 | | E(DIHE)=6.256 E(IMPR)=4.432 E(VDW )=8.110 E(ELEC)=18.775 | | E(HARM)=0.000 E(CDIH)=0.419 E(NCS )=0.000 E(NOE )=2.155 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13264.115 E(kin)=1256.447 temperature=100.913 | | Etotal =-14520.563 grad(E)=15.760 E(BOND)=822.696 E(ANGL)=448.004 | | E(DIHE)=1490.811 E(IMPR)=126.849 E(VDW )=1557.542 E(ELEC)=-19021.395 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=53.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.786 E(kin)=21.014 temperature=1.688 | | Etotal =78.564 grad(E)=0.362 E(BOND)=14.957 E(ANGL)=16.367 | | E(DIHE)=6.007 E(IMPR)=4.909 E(VDW )=46.185 E(ELEC)=92.612 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.00355 0.01392 -0.01668 ang. mom. [amu A/ps] : -80086.12670 -99642.79425 112211.51387 kin. ener. [Kcal/mol] : 0.12090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-13621.837 E(kin)=943.887 temperature=75.810 | | Etotal =-14565.724 grad(E)=15.757 E(BOND)=845.513 E(ANGL)=437.745 | | E(DIHE)=1503.516 E(IMPR)=125.065 E(VDW )=1568.760 E(ELEC)=-19103.595 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=56.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 535234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13950.942 E(kin)=950.966 temperature=76.378 | | Etotal =-14901.908 grad(E)=13.481 E(BOND)=766.092 E(ANGL)=390.145 | | E(DIHE)=1486.903 E(IMPR)=125.316 E(VDW )=1617.352 E(ELEC)=-19340.914 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=51.722 | | 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)=-13825.652 E(kin)=973.671 temperature=78.202 | | Etotal =-14799.322 grad(E)=14.145 E(BOND)=767.266 E(ANGL)=399.062 | | E(DIHE)=1491.872 E(IMPR)=120.099 E(VDW )=1565.656 E(ELEC)=-19193.392 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=49.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.747 E(kin)=22.019 temperature=1.768 | | Etotal =86.818 grad(E)=0.468 E(BOND)=16.843 E(ANGL)=14.179 | | E(DIHE)=5.227 E(IMPR)=4.110 E(VDW )=25.847 E(ELEC)=76.007 | | E(HARM)=0.000 E(CDIH)=0.281 E(NCS )=0.000 E(NOE )=2.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 535360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14017.100 E(kin)=936.162 temperature=75.189 | | Etotal =-14953.263 grad(E)=13.398 E(BOND)=770.689 E(ANGL)=374.856 | | E(DIHE)=1484.987 E(IMPR)=114.453 E(VDW )=1676.318 E(ELEC)=-19429.874 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=54.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13996.773 E(kin)=941.524 temperature=75.620 | | Etotal =-14938.297 grad(E)=13.564 E(BOND)=755.803 E(ANGL)=378.111 | | E(DIHE)=1487.350 E(IMPR)=117.937 E(VDW )=1648.534 E(ELEC)=-19377.014 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=50.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.929 E(kin)=13.301 temperature=1.068 | | Etotal =19.846 grad(E)=0.243 E(BOND)=14.467 E(ANGL)=8.431 | | E(DIHE)=1.839 E(IMPR)=4.596 E(VDW )=22.698 E(ELEC)=30.148 | | E(HARM)=0.000 E(CDIH)=0.386 E(NCS )=0.000 E(NOE )=2.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13911.212 E(kin)=957.597 temperature=76.911 | | Etotal =-14868.809 grad(E)=13.855 E(BOND)=761.534 E(ANGL)=388.587 | | E(DIHE)=1489.611 E(IMPR)=119.018 E(VDW )=1607.095 E(ELEC)=-19285.203 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=49.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.764 E(kin)=24.274 temperature=1.950 | | Etotal =93.777 grad(E)=0.473 E(BOND)=16.714 E(ANGL)=15.678 | | E(DIHE)=4.524 E(IMPR)=4.492 E(VDW )=48.050 E(ELEC)=108.500 | | E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=2.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14032.712 E(kin)=937.660 temperature=75.310 | | Etotal =-14970.372 grad(E)=13.341 E(BOND)=758.576 E(ANGL)=370.896 | | E(DIHE)=1488.309 E(IMPR)=118.178 E(VDW )=1677.812 E(ELEC)=-19436.114 | | E(HARM)=0.000 E(CDIH)=0.434 E(NCS )=0.000 E(NOE )=51.537 | | 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)=-14030.668 E(kin)=935.836 temperature=75.163 | | Etotal =-14966.504 grad(E)=13.437 E(BOND)=750.174 E(ANGL)=379.838 | | E(DIHE)=1491.373 E(IMPR)=115.438 E(VDW )=1669.595 E(ELEC)=-19426.602 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=53.127 | | 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)=7.389 E(kin)=8.547 temperature=0.686 | | Etotal =9.797 grad(E)=0.178 E(BOND)=12.131 E(ANGL)=8.458 | | E(DIHE)=2.406 E(IMPR)=3.283 E(VDW )=8.647 E(ELEC)=17.061 | | E(HARM)=0.000 E(CDIH)=0.227 E(NCS )=0.000 E(NOE )=3.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13951.031 E(kin)=950.343 temperature=76.328 | | Etotal =-14901.374 grad(E)=13.715 E(BOND)=757.747 E(ANGL)=385.671 | | E(DIHE)=1490.198 E(IMPR)=117.825 E(VDW )=1627.928 E(ELEC)=-19332.336 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=50.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.011 E(kin)=22.856 temperature=1.836 | | Etotal =89.530 grad(E)=0.445 E(BOND)=16.247 E(ANGL)=14.308 | | E(DIHE)=4.033 E(IMPR)=4.460 E(VDW )=49.317 E(ELEC)=111.303 | | E(HARM)=0.000 E(CDIH)=0.357 E(NCS )=0.000 E(NOE )=3.261 | | 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 537646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14024.241 E(kin)=927.522 temperature=74.495 | | Etotal =-14951.763 grad(E)=13.635 E(BOND)=758.803 E(ANGL)=388.680 | | E(DIHE)=1500.518 E(IMPR)=108.877 E(VDW )=1650.696 E(ELEC)=-19410.543 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=50.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14025.329 E(kin)=932.839 temperature=74.922 | | Etotal =-14958.167 grad(E)=13.458 E(BOND)=752.471 E(ANGL)=384.021 | | E(DIHE)=1497.841 E(IMPR)=112.845 E(VDW )=1680.709 E(ELEC)=-19438.695 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=51.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.616 E(kin)=7.652 temperature=0.615 | | Etotal =7.103 grad(E)=0.114 E(BOND)=13.387 E(ANGL)=8.317 | | E(DIHE)=3.779 E(IMPR)=5.100 E(VDW )=14.312 E(ELEC)=16.360 | | E(HARM)=0.000 E(CDIH)=0.365 E(NCS )=0.000 E(NOE )=1.886 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13969.605 E(kin)=945.967 temperature=75.977 | | Etotal =-14915.572 grad(E)=13.651 E(BOND)=756.428 E(ANGL)=385.258 | | E(DIHE)=1492.109 E(IMPR)=116.580 E(VDW )=1641.123 E(ELEC)=-19358.926 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=51.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.927 E(kin)=21.538 temperature=1.730 | | Etotal =81.419 grad(E)=0.406 E(BOND)=15.748 E(ANGL)=13.090 | | E(DIHE)=5.169 E(IMPR)=5.106 E(VDW )=48.966 E(ELEC)=107.141 | | E(HARM)=0.000 E(CDIH)=0.372 E(NCS )=0.000 E(NOE )=2.999 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.01762 0.00711 -0.00239 ang. mom. [amu A/ps] : -18119.29983 17491.78932 98701.56759 kin. ener. [Kcal/mol] : 0.09158 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-14317.672 E(kin)=634.091 temperature=50.928 | | Etotal =-14951.763 grad(E)=13.635 E(BOND)=758.803 E(ANGL)=388.680 | | E(DIHE)=1500.518 E(IMPR)=108.877 E(VDW )=1650.696 E(ELEC)=-19410.543 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=50.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14657.944 E(kin)=636.923 temperature=51.155 | | Etotal =-15294.867 grad(E)=11.084 E(BOND)=671.527 E(ANGL)=314.540 | | E(DIHE)=1490.397 E(IMPR)=112.637 E(VDW )=1675.354 E(ELEC)=-19612.142 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=52.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14530.623 E(kin)=663.899 temperature=53.322 | | Etotal =-15194.522 grad(E)=11.604 E(BOND)=689.964 E(ANGL)=331.796 | | E(DIHE)=1498.249 E(IMPR)=107.521 E(VDW )=1640.680 E(ELEC)=-19513.317 | | E(HARM)=0.000 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=49.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.268 E(kin)=22.918 temperature=1.841 | | Etotal =87.955 grad(E)=0.568 E(BOND)=17.009 E(ANGL)=15.490 | | E(DIHE)=4.315 E(IMPR)=3.178 E(VDW )=15.922 E(ELEC)=70.703 | | E(HARM)=0.000 E(CDIH)=0.196 E(NCS )=0.000 E(NOE )=1.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14717.685 E(kin)=623.053 temperature=50.041 | | Etotal =-15340.738 grad(E)=10.646 E(BOND)=687.434 E(ANGL)=305.478 | | E(DIHE)=1484.450 E(IMPR)=103.189 E(VDW )=1709.080 E(ELEC)=-19684.304 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=53.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14692.080 E(kin)=629.383 temperature=50.550 | | Etotal =-15321.463 grad(E)=10.931 E(BOND)=677.183 E(ANGL)=319.828 | | E(DIHE)=1487.982 E(IMPR)=100.961 E(VDW )=1712.322 E(ELEC)=-19673.252 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=53.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.575 E(kin)=9.514 temperature=0.764 | | Etotal =17.830 grad(E)=0.301 E(BOND)=9.563 E(ANGL)=8.559 | | E(DIHE)=1.624 E(IMPR)=3.704 E(VDW )=19.683 E(ELEC)=27.914 | | E(HARM)=0.000 E(CDIH)=0.197 E(NCS )=0.000 E(NOE )=2.097 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14611.352 E(kin)=646.641 temperature=51.936 | | Etotal =-15257.993 grad(E)=11.268 E(BOND)=683.573 E(ANGL)=325.812 | | E(DIHE)=1493.115 E(IMPR)=104.241 E(VDW )=1676.501 E(ELEC)=-19593.285 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=51.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.956 E(kin)=24.611 temperature=1.977 | | Etotal =89.753 grad(E)=0.566 E(BOND)=15.206 E(ANGL)=13.871 | | E(DIHE)=6.081 E(IMPR)=4.761 E(VDW )=40.045 E(ELEC)=96.353 | | E(HARM)=0.000 E(CDIH)=0.240 E(NCS )=0.000 E(NOE )=2.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14714.054 E(kin)=631.350 temperature=50.708 | | Etotal =-15345.404 grad(E)=10.627 E(BOND)=683.286 E(ANGL)=320.832 | | E(DIHE)=1488.221 E(IMPR)=107.869 E(VDW )=1724.173 E(ELEC)=-19718.759 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=47.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14717.712 E(kin)=622.247 temperature=49.977 | | Etotal =-15339.958 grad(E)=10.841 E(BOND)=677.081 E(ANGL)=314.646 | | E(DIHE)=1487.369 E(IMPR)=103.886 E(VDW )=1721.493 E(ELEC)=-19695.122 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=49.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.072 E(kin)=7.498 temperature=0.602 | | Etotal =8.345 grad(E)=0.240 E(BOND)=7.296 E(ANGL)=7.661 | | E(DIHE)=1.145 E(IMPR)=2.634 E(VDW )=9.041 E(ELEC)=13.793 | | E(HARM)=0.000 E(CDIH)=0.306 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14646.805 E(kin)=638.510 temperature=51.283 | | Etotal =-15285.315 grad(E)=11.125 E(BOND)=681.409 E(ANGL)=322.090 | | E(DIHE)=1491.200 E(IMPR)=104.123 E(VDW )=1691.498 E(ELEC)=-19627.230 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=50.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.846 E(kin)=23.554 temperature=1.892 | | Etotal =82.985 grad(E)=0.522 E(BOND)=13.463 E(ANGL)=13.249 | | E(DIHE)=5.695 E(IMPR)=4.178 E(VDW )=39.321 E(ELEC)=92.505 | | E(HARM)=0.000 E(CDIH)=0.276 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14703.015 E(kin)=614.373 temperature=49.344 | | Etotal =-15317.388 grad(E)=11.159 E(BOND)=692.694 E(ANGL)=325.357 | | E(DIHE)=1489.688 E(IMPR)=98.668 E(VDW )=1688.243 E(ELEC)=-19669.065 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=55.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14707.430 E(kin)=621.179 temperature=49.891 | | Etotal =-15328.609 grad(E)=10.889 E(BOND)=676.637 E(ANGL)=320.696 | | E(DIHE)=1486.965 E(IMPR)=104.343 E(VDW )=1708.234 E(ELEC)=-19674.862 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=48.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.153 E(kin)=5.529 temperature=0.444 | | Etotal =7.179 grad(E)=0.139 E(BOND)=6.032 E(ANGL)=4.894 | | E(DIHE)=1.204 E(IMPR)=2.313 E(VDW )=16.334 E(ELEC)=22.994 | | E(HARM)=0.000 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=3.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14661.961 E(kin)=634.177 temperature=50.935 | | Etotal =-15296.138 grad(E)=11.066 E(BOND)=680.216 E(ANGL)=321.741 | | E(DIHE)=1490.141 E(IMPR)=104.178 E(VDW )=1695.682 E(ELEC)=-19639.138 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=50.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.891 E(kin)=21.910 temperature=1.760 | | Etotal =74.359 grad(E)=0.469 E(BOND)=12.219 E(ANGL)=11.748 | | E(DIHE)=5.296 E(IMPR)=3.800 E(VDW )=35.761 E(ELEC)=83.520 | | E(HARM)=0.000 E(CDIH)=0.318 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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 4177 SELRPN: 532 atoms have been selected out of 4177 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 4177 SELRPN: 532 atoms have been selected out of 4177 SELRPN: 532 atoms have been selected out of 4177 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 SELRPN: 4177 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 SELRPN: 2 atoms have been selected out of 4177 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 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 SELRPN: 6 atoms have been selected out of 4177 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 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 SELRPN: 1 atoms have been selected out of 4177 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 62 atoms have been selected out of 4177 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 SELRPN: 67 atoms have been selected out of 4177 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4177 atoms have been selected out of 4177 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= 12531 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 velocity [A/ps] : 0.00646 -0.00752 0.00315 ang. mom. [amu A/ps] : -17824.24590 -12658.46897 40629.00154 kin. ener. [Kcal/mol] : 0.02699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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)=-15003.925 E(kin)=313.463 temperature=25.176 | | Etotal =-15317.388 grad(E)=11.159 E(BOND)=692.694 E(ANGL)=325.357 | | E(DIHE)=1489.688 E(IMPR)=98.668 E(VDW )=1688.243 E(ELEC)=-19669.065 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=55.925 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15335.768 E(kin)=326.431 temperature=26.218 | | Etotal =-15662.199 grad(E)=7.743 E(BOND)=618.136 E(ANGL)=265.106 | | E(DIHE)=1483.973 E(IMPR)=94.143 E(VDW )=1738.651 E(ELEC)=-19911.981 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=48.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15214.600 E(kin)=351.876 temperature=28.261 | | Etotal =-15566.475 grad(E)=8.455 E(BOND)=620.470 E(ANGL)=273.510 | | E(DIHE)=1485.788 E(IMPR)=95.177 E(VDW )=1685.500 E(ELEC)=-19776.831 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=49.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.518 E(kin)=22.958 temperature=1.844 | | Etotal =82.838 grad(E)=0.747 E(BOND)=13.011 E(ANGL)=14.195 | | E(DIHE)=1.107 E(IMPR)=1.874 E(VDW )=25.837 E(ELEC)=80.608 | | E(HARM)=0.000 E(CDIH)=0.169 E(NCS )=0.000 E(NOE )=2.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 540247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15383.008 E(kin)=316.406 temperature=25.413 | | Etotal =-15699.414 grad(E)=7.205 E(BOND)=617.760 E(ANGL)=257.240 | | E(DIHE)=1481.880 E(IMPR)=90.353 E(VDW )=1803.418 E(ELEC)=-19999.508 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=48.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15365.321 E(kin)=316.658 temperature=25.433 | | Etotal =-15681.979 grad(E)=7.605 E(BOND)=611.218 E(ANGL)=258.374 | | E(DIHE)=1483.498 E(IMPR)=92.469 E(VDW )=1779.736 E(ELEC)=-19956.325 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=48.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.769 E(kin)=7.532 temperature=0.605 | | Etotal =13.071 grad(E)=0.360 E(BOND)=7.983 E(ANGL)=6.739 | | E(DIHE)=1.505 E(IMPR)=1.543 E(VDW )=15.101 E(ELEC)=24.943 | | E(HARM)=0.000 E(CDIH)=0.169 E(NCS )=0.000 E(NOE )=1.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15289.960 E(kin)=334.267 temperature=26.847 | | Etotal =-15624.227 grad(E)=8.030 E(BOND)=615.844 E(ANGL)=265.942 | | E(DIHE)=1484.643 E(IMPR)=93.823 E(VDW )=1732.618 E(ELEC)=-19866.578 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=48.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=103.984 E(kin)=24.535 temperature=1.971 | | Etotal =82.775 grad(E)=0.724 E(BOND)=11.743 E(ANGL)=13.444 | | E(DIHE)=1.748 E(IMPR)=2.186 E(VDW )=51.652 E(ELEC)=107.770 | | E(HARM)=0.000 E(CDIH)=0.188 E(NCS )=0.000 E(NOE )=1.833 | | 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 540615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15383.644 E(kin)=314.531 temperature=25.262 | | Etotal =-15698.175 grad(E)=7.388 E(BOND)=608.982 E(ANGL)=251.774 | | E(DIHE)=1488.613 E(IMPR)=93.133 E(VDW )=1792.819 E(ELEC)=-19985.477 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=51.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15385.104 E(kin)=311.439 temperature=25.014 | | Etotal =-15696.544 grad(E)=7.496 E(BOND)=609.957 E(ANGL)=256.666 | | E(DIHE)=1486.586 E(IMPR)=89.300 E(VDW )=1813.434 E(ELEC)=-20001.758 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=48.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.574 E(kin)=4.898 temperature=0.393 | | Etotal =5.127 grad(E)=0.213 E(BOND)=6.564 E(ANGL)=4.785 | | E(DIHE)=1.832 E(IMPR)=1.493 E(VDW )=10.808 E(ELEC)=9.390 | | E(HARM)=0.000 E(CDIH)=0.144 E(NCS )=0.000 E(NOE )=1.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15321.675 E(kin)=326.658 temperature=26.236 | | Etotal =-15648.332 grad(E)=7.852 E(BOND)=613.882 E(ANGL)=262.850 | | E(DIHE)=1485.291 E(IMPR)=92.315 E(VDW )=1759.557 E(ELEC)=-19911.638 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=48.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=96.026 E(kin)=22.915 temperature=1.840 | | Etotal =75.755 grad(E)=0.655 E(BOND)=10.677 E(ANGL)=12.134 | | E(DIHE)=1.999 E(IMPR)=2.911 E(VDW )=57.174 E(ELEC)=108.780 | | E(HARM)=0.000 E(CDIH)=0.191 E(NCS )=0.000 E(NOE )=1.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15370.597 E(kin)=301.316 temperature=24.201 | | Etotal =-15671.913 grad(E)=7.800 E(BOND)=615.585 E(ANGL)=267.410 | | E(DIHE)=1493.295 E(IMPR)=87.535 E(VDW )=1775.628 E(ELEC)=-19957.428 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=45.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15380.664 E(kin)=309.517 temperature=24.859 | | Etotal =-15690.181 grad(E)=7.521 E(BOND)=608.369 E(ANGL)=257.518 | | E(DIHE)=1492.398 E(IMPR)=88.782 E(VDW )=1768.322 E(ELEC)=-19954.199 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=48.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.736 E(kin)=3.301 temperature=0.265 | | Etotal =6.135 grad(E)=0.111 E(BOND)=5.910 E(ANGL)=3.776 | | E(DIHE)=1.516 E(IMPR)=2.884 E(VDW )=9.378 E(ELEC)=12.743 | | E(HARM)=0.000 E(CDIH)=0.119 E(NCS )=0.000 E(NOE )=1.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15336.422 E(kin)=322.372 temperature=25.892 | | Etotal =-15658.795 grad(E)=7.769 E(BOND)=612.504 E(ANGL)=261.517 | | E(DIHE)=1487.067 E(IMPR)=91.432 E(VDW )=1761.748 E(ELEC)=-19922.278 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=48.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.015 E(kin)=21.252 temperature=1.707 | | Etotal =68.131 grad(E)=0.587 E(BOND)=9.996 E(ANGL)=10.924 | | E(DIHE)=3.611 E(IMPR)=3.283 E(VDW )=49.881 E(ELEC)=96.203 | | E(HARM)=0.000 E(CDIH)=0.179 E(NCS )=0.000 E(NOE )=1.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.93563 -7.65682 3.03618 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= 12531 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15671.913 grad(E)=7.800 E(BOND)=615.585 E(ANGL)=267.410 | | E(DIHE)=1493.295 E(IMPR)=87.535 E(VDW )=1775.628 E(ELEC)=-19957.428 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=45.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15679.545 grad(E)=7.465 E(BOND)=612.084 E(ANGL)=263.819 | | E(DIHE)=1493.274 E(IMPR)=87.050 E(VDW )=1775.495 E(ELEC)=-19957.316 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=45.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-15732.996 grad(E)=4.829 E(BOND)=585.917 E(ANGL)=239.193 | | E(DIHE)=1493.122 E(IMPR)=84.707 E(VDW )=1774.412 E(ELEC)=-19956.303 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=45.121 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15761.799 grad(E)=4.508 E(BOND)=565.032 E(ANGL)=228.080 | | E(DIHE)=1493.016 E(IMPR)=87.785 E(VDW )=1773.228 E(ELEC)=-19954.828 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=45.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15774.465 grad(E)=6.815 E(BOND)=548.558 E(ANGL)=223.171 | | E(DIHE)=1493.072 E(IMPR)=98.568 E(VDW )=1771.893 E(ELEC)=-19955.590 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=45.269 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-15780.823 grad(E)=3.992 E(BOND)=552.734 E(ANGL)=224.476 | | E(DIHE)=1493.025 E(IMPR)=86.046 E(VDW )=1772.341 E(ELEC)=-19955.311 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=45.257 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15801.920 grad(E)=2.207 E(BOND)=543.655 E(ANGL)=218.158 | | E(DIHE)=1493.058 E(IMPR)=82.907 E(VDW )=1771.335 E(ELEC)=-19956.912 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=45.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15806.298 grad(E)=2.494 E(BOND)=542.532 E(ANGL)=215.851 | | E(DIHE)=1493.119 E(IMPR)=83.613 E(VDW )=1770.737 E(ELEC)=-19958.052 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=45.273 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-15813.605 grad(E)=3.161 E(BOND)=539.410 E(ANGL)=214.184 | | E(DIHE)=1492.293 E(IMPR)=85.325 E(VDW )=1769.545 E(ELEC)=-19960.444 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=45.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-15814.159 grad(E)=2.443 E(BOND)=539.761 E(ANGL)=214.346 | | E(DIHE)=1492.457 E(IMPR)=83.396 E(VDW )=1769.782 E(ELEC)=-19959.942 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=45.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15824.785 grad(E)=1.858 E(BOND)=536.352 E(ANGL)=213.302 | | E(DIHE)=1492.397 E(IMPR)=81.537 E(VDW )=1768.385 E(ELEC)=-19963.073 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=45.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15826.925 grad(E)=2.653 E(BOND)=535.840 E(ANGL)=213.467 | | E(DIHE)=1492.377 E(IMPR)=82.595 E(VDW )=1767.510 E(ELEC)=-19965.237 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=45.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-15837.855 grad(E)=2.685 E(BOND)=535.688 E(ANGL)=212.604 | | E(DIHE)=1492.094 E(IMPR)=81.642 E(VDW )=1765.063 E(ELEC)=-19972.013 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=46.462 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15838.085 grad(E)=2.324 E(BOND)=535.325 E(ANGL)=212.493 | | E(DIHE)=1492.116 E(IMPR)=80.820 E(VDW )=1765.334 E(ELEC)=-19971.166 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=46.391 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-15847.621 grad(E)=2.476 E(BOND)=535.579 E(ANGL)=210.562 | | E(DIHE)=1492.129 E(IMPR)=80.869 E(VDW )=1763.187 E(ELEC)=-19977.178 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=46.633 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15847.744 grad(E)=2.775 E(BOND)=535.910 E(ANGL)=210.469 | | E(DIHE)=1492.135 E(IMPR)=81.475 E(VDW )=1762.942 E(ELEC)=-19977.938 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=46.667 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15857.970 grad(E)=2.632 E(BOND)=537.786 E(ANGL)=209.021 | | E(DIHE)=1491.905 E(IMPR)=81.540 E(VDW )=1760.658 E(ELEC)=-19986.421 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=46.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15858.005 grad(E)=2.791 E(BOND)=538.015 E(ANGL)=209.003 | | E(DIHE)=1491.894 E(IMPR)=81.932 E(VDW )=1760.535 E(ELEC)=-19986.945 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=47.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-15871.236 grad(E)=1.883 E(BOND)=538.493 E(ANGL)=208.198 | | E(DIHE)=1491.770 E(IMPR)=81.101 E(VDW )=1758.720 E(ELEC)=-19997.474 | | E(HARM)=0.000 E(CDIH)=0.511 E(NCS )=0.000 E(NOE )=47.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15872.458 grad(E)=2.394 E(BOND)=539.917 E(ANGL)=208.717 | | E(DIHE)=1491.738 E(IMPR)=82.614 E(VDW )=1758.183 E(ELEC)=-20001.764 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=47.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-15882.023 grad(E)=2.459 E(BOND)=541.770 E(ANGL)=208.623 | | E(DIHE)=1491.668 E(IMPR)=82.731 E(VDW )=1756.984 E(ELEC)=-20012.313 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=47.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15882.121 grad(E)=2.223 E(BOND)=541.296 E(ANGL)=208.525 | | E(DIHE)=1491.670 E(IMPR)=82.201 E(VDW )=1757.058 E(ELEC)=-20011.349 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=47.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-15886.619 grad(E)=2.620 E(BOND)=544.304 E(ANGL)=208.376 | | E(DIHE)=1491.837 E(IMPR)=81.969 E(VDW )=1756.237 E(ELEC)=-20017.960 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=48.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15887.825 grad(E)=1.654 E(BOND)=542.703 E(ANGL)=208.108 | | E(DIHE)=1491.776 E(IMPR)=80.475 E(VDW )=1756.431 E(ELEC)=-20015.884 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=47.977 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-15892.026 grad(E)=1.323 E(BOND)=542.507 E(ANGL)=207.307 | | E(DIHE)=1491.729 E(IMPR)=79.335 E(VDW )=1755.959 E(ELEC)=-20017.348 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=47.912 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15892.539 grad(E)=1.798 E(BOND)=542.788 E(ANGL)=207.132 | | E(DIHE)=1491.714 E(IMPR)=79.682 E(VDW )=1755.762 E(ELEC)=-20018.065 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=47.881 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15897.619 grad(E)=1.987 E(BOND)=541.738 E(ANGL)=206.762 | | E(DIHE)=1491.647 E(IMPR)=79.116 E(VDW )=1755.030 E(ELEC)=-20020.140 | | E(HARM)=0.000 E(CDIH)=0.519 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15897.649 grad(E)=2.149 E(BOND)=541.721 E(ANGL)=206.777 | | E(DIHE)=1491.643 E(IMPR)=79.332 E(VDW )=1754.979 E(ELEC)=-20020.313 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=47.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15904.322 grad(E)=1.449 E(BOND)=540.112 E(ANGL)=206.995 | | E(DIHE)=1491.508 E(IMPR)=77.908 E(VDW )=1754.317 E(ELEC)=-20023.158 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=47.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-15905.012 grad(E)=1.860 E(BOND)=539.955 E(ANGL)=207.473 | | E(DIHE)=1491.463 E(IMPR)=78.471 E(VDW )=1754.119 E(ELEC)=-20024.405 | | E(HARM)=0.000 E(CDIH)=0.501 E(NCS )=0.000 E(NOE )=47.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-15911.389 grad(E)=1.289 E(BOND)=538.064 E(ANGL)=207.454 | | E(DIHE)=1491.370 E(IMPR)=78.268 E(VDW )=1753.783 E(ELEC)=-20028.094 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=47.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15911.548 grad(E)=1.488 E(BOND)=538.037 E(ANGL)=207.611 | | E(DIHE)=1491.365 E(IMPR)=78.708 E(VDW )=1753.762 E(ELEC)=-20028.774 | | E(HARM)=0.000 E(CDIH)=0.564 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-15915.521 grad(E)=1.523 E(BOND)=536.868 E(ANGL)=206.857 | | E(DIHE)=1491.297 E(IMPR)=79.120 E(VDW )=1753.851 E(ELEC)=-20031.122 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=47.055 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15915.530 grad(E)=1.452 E(BOND)=536.870 E(ANGL)=206.856 | | E(DIHE)=1491.299 E(IMPR)=79.005 E(VDW )=1753.842 E(ELEC)=-20031.016 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=47.060 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-15918.265 grad(E)=2.172 E(BOND)=536.367 E(ANGL)=206.351 | | E(DIHE)=1491.042 E(IMPR)=80.260 E(VDW )=1754.112 E(ELEC)=-20033.849 | | E(HARM)=0.000 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=46.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-15918.504 grad(E)=1.661 E(BOND)=536.346 E(ANGL)=206.376 | | E(DIHE)=1491.095 E(IMPR)=79.384 E(VDW )=1754.035 E(ELEC)=-20033.226 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=46.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-15922.716 grad(E)=1.167 E(BOND)=536.294 E(ANGL)=206.101 | | E(DIHE)=1490.931 E(IMPR)=78.616 E(VDW )=1754.392 E(ELEC)=-20036.416 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=46.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15923.598 grad(E)=1.604 E(BOND)=536.902 E(ANGL)=206.293 | | E(DIHE)=1490.833 E(IMPR)=79.028 E(VDW )=1754.728 E(ELEC)=-20038.675 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=46.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-15927.102 grad(E)=2.098 E(BOND)=538.817 E(ANGL)=207.180 | | E(DIHE)=1490.545 E(IMPR)=79.628 E(VDW )=1755.832 E(ELEC)=-20046.322 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=46.676 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-15927.367 grad(E)=1.625 E(BOND)=538.244 E(ANGL)=206.884 | | E(DIHE)=1490.601 E(IMPR)=78.829 E(VDW )=1755.571 E(ELEC)=-20044.726 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=46.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15931.412 grad(E)=1.363 E(BOND)=539.645 E(ANGL)=207.568 | | E(DIHE)=1490.498 E(IMPR)=78.217 E(VDW )=1756.602 E(ELEC)=-20051.175 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=46.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-15931.433 grad(E)=1.464 E(BOND)=539.835 E(ANGL)=207.669 | | E(DIHE)=1490.491 E(IMPR)=78.325 E(VDW )=1756.693 E(ELEC)=-20051.680 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=46.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-15935.000 grad(E)=1.241 E(BOND)=540.226 E(ANGL)=207.257 | | E(DIHE)=1490.338 E(IMPR)=77.987 E(VDW )=1757.633 E(ELEC)=-20055.670 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=46.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15935.028 grad(E)=1.352 E(BOND)=540.333 E(ANGL)=207.263 | | E(DIHE)=1490.326 E(IMPR)=78.138 E(VDW )=1757.732 E(ELEC)=-20056.048 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=46.671 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-15938.170 grad(E)=1.516 E(BOND)=539.765 E(ANGL)=205.791 | | E(DIHE)=1490.469 E(IMPR)=78.496 E(VDW )=1758.773 E(ELEC)=-20058.628 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=46.659 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-15938.171 grad(E)=1.545 E(BOND)=539.769 E(ANGL)=205.772 | | E(DIHE)=1490.472 E(IMPR)=78.536 E(VDW )=1758.795 E(ELEC)=-20058.678 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=46.659 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15940.781 grad(E)=1.341 E(BOND)=539.976 E(ANGL)=204.568 | | E(DIHE)=1490.258 E(IMPR)=79.057 E(VDW )=1759.919 E(ELEC)=-20061.661 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=46.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15940.859 grad(E)=1.125 E(BOND)=539.854 E(ANGL)=204.685 | | E(DIHE)=1490.287 E(IMPR)=78.693 E(VDW )=1759.744 E(ELEC)=-20061.230 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=46.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-15943.063 grad(E)=0.793 E(BOND)=540.084 E(ANGL)=204.450 | | E(DIHE)=1490.178 E(IMPR)=78.537 E(VDW )=1760.100 E(ELEC)=-20063.511 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=46.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-15943.955 grad(E)=1.111 E(BOND)=540.970 E(ANGL)=204.575 | | E(DIHE)=1490.065 E(IMPR)=78.906 E(VDW )=1760.570 E(ELEC)=-20066.145 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=46.500 | | 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= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-15946.473 grad(E)=1.649 E(BOND)=540.243 E(ANGL)=204.665 | | E(DIHE)=1489.930 E(IMPR)=79.375 E(VDW )=1761.737 E(ELEC)=-20069.402 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=46.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-15946.540 grad(E)=1.413 E(BOND)=540.252 E(ANGL)=204.594 | | E(DIHE)=1489.944 E(IMPR)=79.068 E(VDW )=1761.563 E(ELEC)=-20068.953 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=46.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-15949.042 grad(E)=1.174 E(BOND)=539.058 E(ANGL)=204.398 | | E(DIHE)=1489.783 E(IMPR)=78.622 E(VDW )=1762.838 E(ELEC)=-20070.659 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=46.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-15949.045 grad(E)=1.137 E(BOND)=539.075 E(ANGL)=204.392 | | E(DIHE)=1489.787 E(IMPR)=78.592 E(VDW )=1762.796 E(ELEC)=-20070.607 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-15950.911 grad(E)=0.974 E(BOND)=538.009 E(ANGL)=203.816 | | E(DIHE)=1489.683 E(IMPR)=78.637 E(VDW )=1763.691 E(ELEC)=-20071.685 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=46.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-15950.956 grad(E)=1.132 E(BOND)=537.876 E(ANGL)=203.753 | | E(DIHE)=1489.669 E(IMPR)=78.822 E(VDW )=1763.860 E(ELEC)=-20071.880 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15952.448 grad(E)=1.174 E(BOND)=537.729 E(ANGL)=203.575 | | E(DIHE)=1489.764 E(IMPR)=79.040 E(VDW )=1764.996 E(ELEC)=-20074.548 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=46.375 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15952.518 grad(E)=0.950 E(BOND)=537.678 E(ANGL)=203.564 | | E(DIHE)=1489.746 E(IMPR)=78.803 E(VDW )=1764.792 E(ELEC)=-20074.085 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=46.372 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-15954.044 grad(E)=0.690 E(BOND)=538.376 E(ANGL)=203.604 | | E(DIHE)=1489.649 E(IMPR)=78.789 E(VDW )=1765.531 E(ELEC)=-20076.954 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=46.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-15954.301 grad(E)=0.949 E(BOND)=538.987 E(ANGL)=203.741 | | E(DIHE)=1489.606 E(IMPR)=79.125 E(VDW )=1766.001 E(ELEC)=-20078.711 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=46.369 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-15956.444 grad(E)=0.850 E(BOND)=540.272 E(ANGL)=203.919 | | E(DIHE)=1489.380 E(IMPR)=79.192 E(VDW )=1767.205 E(ELEC)=-20083.360 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=46.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-15956.540 grad(E)=1.044 E(BOND)=540.752 E(ANGL)=204.059 | | E(DIHE)=1489.337 E(IMPR)=79.402 E(VDW )=1767.537 E(ELEC)=-20084.579 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=46.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-15958.205 grad(E)=1.475 E(BOND)=541.234 E(ANGL)=203.734 | | E(DIHE)=1489.094 E(IMPR)=79.953 E(VDW )=1769.198 E(ELEC)=-20088.582 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=46.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15958.322 grad(E)=1.155 E(BOND)=541.044 E(ANGL)=203.736 | | E(DIHE)=1489.141 E(IMPR)=79.558 E(VDW )=1768.846 E(ELEC)=-20087.766 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=46.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-15959.713 grad(E)=1.117 E(BOND)=541.114 E(ANGL)=203.479 | | E(DIHE)=1488.885 E(IMPR)=79.609 E(VDW )=1770.311 E(ELEC)=-20090.445 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=46.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15959.784 grad(E)=0.892 E(BOND)=541.032 E(ANGL)=203.481 | | E(DIHE)=1488.927 E(IMPR)=79.408 E(VDW )=1770.040 E(ELEC)=-20089.965 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=46.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-15961.075 grad(E)=0.665 E(BOND)=540.971 E(ANGL)=203.387 | | E(DIHE)=1488.902 E(IMPR)=79.091 E(VDW )=1770.850 E(ELEC)=-20091.621 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=46.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-15961.463 grad(E)=0.978 E(BOND)=541.153 E(ANGL)=203.418 | | E(DIHE)=1488.885 E(IMPR)=79.209 E(VDW )=1771.628 E(ELEC)=-20093.152 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=46.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-15962.733 grad(E)=1.218 E(BOND)=541.722 E(ANGL)=203.753 | | E(DIHE)=1488.816 E(IMPR)=79.299 E(VDW )=1773.307 E(ELEC)=-20097.117 | | E(HARM)=0.000 E(CDIH)=0.531 E(NCS )=0.000 E(NOE )=46.956 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-15962.814 grad(E)=0.960 E(BOND)=541.547 E(ANGL)=203.649 | | E(DIHE)=1488.827 E(IMPR)=79.067 E(VDW )=1772.969 E(ELEC)=-20096.341 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=46.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-15964.411 grad(E)=0.659 E(BOND)=541.652 E(ANGL)=203.836 | | E(DIHE)=1488.683 E(IMPR)=78.891 E(VDW )=1774.264 E(ELEC)=-20099.325 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=47.024 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-15964.498 grad(E)=0.805 E(BOND)=541.794 E(ANGL)=203.962 | | E(DIHE)=1488.643 E(IMPR)=79.018 E(VDW )=1774.659 E(ELEC)=-20100.202 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=47.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-15966.027 grad(E)=0.685 E(BOND)=540.775 E(ANGL)=203.713 | | E(DIHE)=1488.500 E(IMPR)=78.955 E(VDW )=1775.797 E(ELEC)=-20101.540 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=47.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15966.167 grad(E)=0.907 E(BOND)=540.513 E(ANGL)=203.714 | | E(DIHE)=1488.449 E(IMPR)=79.123 E(VDW )=1776.279 E(ELEC)=-20102.083 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=47.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-15966.998 grad(E)=1.431 E(BOND)=539.628 E(ANGL)=203.357 | | E(DIHE)=1488.411 E(IMPR)=79.540 E(VDW )=1778.122 E(ELEC)=-20104.011 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=47.316 | | E(COUP)=0.000 E(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 =-15967.277 grad(E)=0.903 E(BOND)=539.820 E(ANGL)=203.412 | | E(DIHE)=1488.419 E(IMPR)=79.034 E(VDW )=1777.493 E(ELEC)=-20103.369 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=47.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-15968.351 grad(E)=0.858 E(BOND)=539.743 E(ANGL)=203.215 | | E(DIHE)=1488.286 E(IMPR)=79.114 E(VDW )=1778.781 E(ELEC)=-20105.410 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=47.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-15968.352 grad(E)=0.836 E(BOND)=539.738 E(ANGL)=203.216 | | E(DIHE)=1488.289 E(IMPR)=79.095 E(VDW )=1778.747 E(ELEC)=-20105.358 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=47.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-15969.473 grad(E)=0.601 E(BOND)=540.207 E(ANGL)=203.238 | | E(DIHE)=1488.268 E(IMPR)=78.833 E(VDW )=1779.824 E(ELEC)=-20107.728 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=47.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-15969.529 grad(E)=0.733 E(BOND)=540.402 E(ANGL)=203.289 | | E(DIHE)=1488.267 E(IMPR)=78.894 E(VDW )=1780.132 E(ELEC)=-20108.389 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=47.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-15970.634 grad(E)=0.693 E(BOND)=540.813 E(ANGL)=203.114 | | E(DIHE)=1488.193 E(IMPR)=78.908 E(VDW )=1781.270 E(ELEC)=-20110.764 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=47.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-15970.691 grad(E)=0.865 E(BOND)=541.006 E(ANGL)=203.109 | | E(DIHE)=1488.173 E(IMPR)=79.034 E(VDW )=1781.601 E(ELEC)=-20111.437 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=47.201 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-15971.565 grad(E)=0.996 E(BOND)=541.521 E(ANGL)=202.896 | | E(DIHE)=1488.264 E(IMPR)=79.021 E(VDW )=1783.211 E(ELEC)=-20114.227 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=47.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15971.622 grad(E)=0.779 E(BOND)=541.373 E(ANGL)=202.912 | | E(DIHE)=1488.244 E(IMPR)=78.873 E(VDW )=1782.886 E(ELEC)=-20113.673 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=47.134 | | E(COUP)=0.000 E(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 =-15972.692 grad(E)=0.593 E(BOND)=541.298 E(ANGL)=202.625 | | E(DIHE)=1488.176 E(IMPR)=78.907 E(VDW )=1784.031 E(ELEC)=-20115.438 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=47.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-15972.915 grad(E)=0.851 E(BOND)=541.415 E(ANGL)=202.529 | | E(DIHE)=1488.131 E(IMPR)=79.155 E(VDW )=1784.865 E(ELEC)=-20116.690 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=47.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-15973.618 grad(E)=1.207 E(BOND)=542.017 E(ANGL)=202.686 | | E(DIHE)=1488.129 E(IMPR)=79.510 E(VDW )=1786.977 E(ELEC)=-20120.628 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=47.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15973.804 grad(E)=0.786 E(BOND)=541.759 E(ANGL)=202.580 | | E(DIHE)=1488.126 E(IMPR)=79.135 E(VDW )=1786.306 E(ELEC)=-20119.396 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=47.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-15974.798 grad(E)=0.554 E(BOND)=542.187 E(ANGL)=202.711 | | E(DIHE)=1488.117 E(IMPR)=78.996 E(VDW )=1787.533 E(ELEC)=-20122.048 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=47.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-15974.900 grad(E)=0.719 E(BOND)=542.477 E(ANGL)=202.839 | | E(DIHE)=1488.116 E(IMPR)=79.078 E(VDW )=1788.082 E(ELEC)=-20123.211 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=47.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-15975.898 grad(E)=0.684 E(BOND)=542.785 E(ANGL)=202.930 | | E(DIHE)=1488.032 E(IMPR)=78.881 E(VDW )=1789.576 E(ELEC)=-20125.731 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=47.049 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-15975.906 grad(E)=0.750 E(BOND)=542.841 E(ANGL)=202.953 | | E(DIHE)=1488.026 E(IMPR)=78.910 E(VDW )=1789.729 E(ELEC)=-20125.984 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=47.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-15976.684 grad(E)=1.010 E(BOND)=542.478 E(ANGL)=202.598 | | E(DIHE)=1487.849 E(IMPR)=79.043 E(VDW )=1791.490 E(ELEC)=-20127.654 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=47.009 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-15976.726 grad(E)=0.811 E(BOND)=542.504 E(ANGL)=202.635 | | E(DIHE)=1487.880 E(IMPR)=78.909 E(VDW )=1791.160 E(ELEC)=-20127.346 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=47.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-15977.606 grad(E)=0.682 E(BOND)=541.818 E(ANGL)=202.328 | | E(DIHE)=1487.761 E(IMPR)=78.811 E(VDW )=1792.650 E(ELEC)=-20128.494 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=47.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15977.611 grad(E)=0.733 E(BOND)=541.777 E(ANGL)=202.313 | | E(DIHE)=1487.753 E(IMPR)=78.842 E(VDW )=1792.770 E(ELEC)=-20128.585 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=47.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15978.612 grad(E)=0.550 E(BOND)=541.207 E(ANGL)=202.214 | | E(DIHE)=1487.655 E(IMPR)=78.821 E(VDW )=1794.144 E(ELEC)=-20130.220 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=47.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15978.791 grad(E)=0.769 E(BOND)=540.992 E(ANGL)=202.248 | | E(DIHE)=1487.598 E(IMPR)=78.990 E(VDW )=1795.034 E(ELEC)=-20131.257 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=47.009 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-15979.390 grad(E)=1.122 E(BOND)=540.903 E(ANGL)=202.746 | | E(DIHE)=1487.256 E(IMPR)=79.379 E(VDW )=1797.346 E(ELEC)=-20134.580 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=46.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15979.581 grad(E)=0.708 E(BOND)=540.863 E(ANGL)=202.536 | | E(DIHE)=1487.367 E(IMPR)=78.992 E(VDW )=1796.575 E(ELEC)=-20133.487 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=46.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-15980.437 grad(E)=0.478 E(BOND)=540.842 E(ANGL)=202.789 | | E(DIHE)=1487.297 E(IMPR)=78.761 E(VDW )=1797.858 E(ELEC)=-20135.454 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=46.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-15980.506 grad(E)=0.601 E(BOND)=540.924 E(ANGL)=202.936 | | E(DIHE)=1487.275 E(IMPR)=78.771 E(VDW )=1798.349 E(ELEC)=-20136.193 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=46.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-15981.230 grad(E)=0.678 E(BOND)=540.778 E(ANGL)=202.702 | | E(DIHE)=1487.176 E(IMPR)=78.872 E(VDW )=1799.642 E(ELEC)=-20137.830 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=46.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15981.236 grad(E)=0.741 E(BOND)=540.779 E(ANGL)=202.689 | | E(DIHE)=1487.168 E(IMPR)=78.917 E(VDW )=1799.766 E(ELEC)=-20137.986 | | E(HARM)=0.000 E(CDIH)=0.504 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-15981.898 grad(E)=0.773 E(BOND)=540.979 E(ANGL)=202.389 | | E(DIHE)=1487.055 E(IMPR)=79.001 E(VDW )=1801.238 E(ELEC)=-20140.048 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=46.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15981.903 grad(E)=0.706 E(BOND)=540.949 E(ANGL)=202.406 | | E(DIHE)=1487.064 E(IMPR)=78.955 E(VDW )=1801.114 E(ELEC)=-20139.875 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=46.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-15982.693 grad(E)=0.495 E(BOND)=541.495 E(ANGL)=202.392 | | E(DIHE)=1486.949 E(IMPR)=78.824 E(VDW )=1802.373 E(ELEC)=-20142.254 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=46.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-15982.772 grad(E)=0.641 E(BOND)=541.800 E(ANGL)=202.427 | | E(DIHE)=1486.905 E(IMPR)=78.902 E(VDW )=1802.924 E(ELEC)=-20143.280 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=46.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-15983.698 grad(E)=0.489 E(BOND)=542.719 E(ANGL)=202.495 | | E(DIHE)=1486.760 E(IMPR)=78.945 E(VDW )=1804.469 E(ELEC)=-20146.633 | | E(HARM)=0.000 E(CDIH)=0.526 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15983.786 grad(E)=0.640 E(BOND)=543.215 E(ANGL)=202.587 | | E(DIHE)=1486.705 E(IMPR)=79.065 E(VDW )=1805.122 E(ELEC)=-20148.029 | | E(HARM)=0.000 E(CDIH)=0.512 E(NCS )=0.000 E(NOE )=47.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-15984.515 grad(E)=1.010 E(BOND)=543.852 E(ANGL)=201.966 | | E(DIHE)=1486.584 E(IMPR)=79.537 E(VDW )=1807.188 E(ELEC)=-20151.265 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=47.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-15984.577 grad(E)=0.776 E(BOND)=543.666 E(ANGL)=202.069 | | E(DIHE)=1486.609 E(IMPR)=79.301 E(VDW )=1806.731 E(ELEC)=-20150.560 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=47.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15985.414 grad(E)=0.577 E(BOND)=543.763 E(ANGL)=201.634 | | E(DIHE)=1486.541 E(IMPR)=79.068 E(VDW )=1808.271 E(ELEC)=-20152.350 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=47.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15985.417 grad(E)=0.610 E(BOND)=543.781 E(ANGL)=201.616 | | E(DIHE)=1486.537 E(IMPR)=79.078 E(VDW )=1808.367 E(ELEC)=-20152.459 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=47.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-15986.130 grad(E)=0.514 E(BOND)=543.531 E(ANGL)=201.680 | | E(DIHE)=1486.409 E(IMPR)=78.959 E(VDW )=1809.313 E(ELEC)=-20153.646 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=47.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-15986.245 grad(E)=0.734 E(BOND)=543.479 E(ANGL)=201.769 | | E(DIHE)=1486.337 E(IMPR)=79.032 E(VDW )=1809.881 E(ELEC)=-20154.346 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=47.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-15986.723 grad(E)=0.982 E(BOND)=543.513 E(ANGL)=202.236 | | E(DIHE)=1486.198 E(IMPR)=79.140 E(VDW )=1811.302 E(ELEC)=-20156.676 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=47.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-15986.826 grad(E)=0.655 E(BOND)=543.460 E(ANGL)=202.071 | | E(DIHE)=1486.238 E(IMPR)=78.941 E(VDW )=1810.876 E(ELEC)=-20155.986 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=47.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-15987.498 grad(E)=0.448 E(BOND)=543.441 E(ANGL)=202.265 | | E(DIHE)=1486.165 E(IMPR)=78.928 E(VDW )=1811.560 E(ELEC)=-20157.450 | | E(HARM)=0.000 E(CDIH)=0.520 E(NCS )=0.000 E(NOE )=47.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-15987.672 grad(E)=0.614 E(BOND)=543.535 E(ANGL)=202.497 | | E(DIHE)=1486.109 E(IMPR)=79.097 E(VDW )=1812.137 E(ELEC)=-20158.660 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=47.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-15988.515 grad(E)=0.523 E(BOND)=543.156 E(ANGL)=202.704 | | E(DIHE)=1485.968 E(IMPR)=78.955 E(VDW )=1813.095 E(ELEC)=-20160.037 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=47.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15988.530 grad(E)=0.596 E(BOND)=543.133 E(ANGL)=202.757 | | E(DIHE)=1485.948 E(IMPR)=78.982 E(VDW )=1813.244 E(ELEC)=-20160.246 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=47.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-15989.214 grad(E)=0.723 E(BOND)=542.594 E(ANGL)=202.714 | | E(DIHE)=1485.825 E(IMPR)=78.866 E(VDW )=1814.328 E(ELEC)=-20161.144 | | E(HARM)=0.000 E(CDIH)=0.533 E(NCS )=0.000 E(NOE )=47.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15989.231 grad(E)=0.622 E(BOND)=542.635 E(ANGL)=202.702 | | E(DIHE)=1485.840 E(IMPR)=78.827 E(VDW )=1814.181 E(ELEC)=-20161.025 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=47.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-15989.737 grad(E)=0.799 E(BOND)=542.755 E(ANGL)=202.607 | | E(DIHE)=1485.660 E(IMPR)=78.879 E(VDW )=1815.231 E(ELEC)=-20162.479 | | E(HARM)=0.000 E(CDIH)=0.521 E(NCS )=0.000 E(NOE )=47.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-15989.779 grad(E)=0.610 E(BOND)=542.697 E(ANGL)=202.608 | | E(DIHE)=1485.699 E(IMPR)=78.773 E(VDW )=1815.000 E(ELEC)=-20162.164 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=47.085 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15990.421 grad(E)=0.503 E(BOND)=543.161 E(ANGL)=202.556 | | E(DIHE)=1485.612 E(IMPR)=78.765 E(VDW )=1815.772 E(ELEC)=-20163.961 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=47.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-15990.453 grad(E)=0.620 E(BOND)=543.329 E(ANGL)=202.566 | | E(DIHE)=1485.589 E(IMPR)=78.838 E(VDW )=1815.988 E(ELEC)=-20164.456 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=47.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-15990.898 grad(E)=0.894 E(BOND)=544.029 E(ANGL)=202.623 | | E(DIHE)=1485.681 E(IMPR)=78.929 E(VDW )=1816.876 E(ELEC)=-20166.798 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=47.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-15990.956 grad(E)=0.649 E(BOND)=543.821 E(ANGL)=202.590 | | E(DIHE)=1485.657 E(IMPR)=78.790 E(VDW )=1816.648 E(ELEC)=-20166.206 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=47.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-15991.587 grad(E)=0.430 E(BOND)=544.133 E(ANGL)=202.491 | | E(DIHE)=1485.547 E(IMPR)=78.815 E(VDW )=1817.261 E(ELEC)=-20167.583 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=47.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-15991.630 grad(E)=0.532 E(BOND)=544.290 E(ANGL)=202.486 | | E(DIHE)=1485.511 E(IMPR)=78.908 E(VDW )=1817.474 E(ELEC)=-20168.051 | | E(HARM)=0.000 E(CDIH)=0.572 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-15992.245 grad(E)=0.416 E(BOND)=544.200 E(ANGL)=202.376 | | E(DIHE)=1485.343 E(IMPR)=78.893 E(VDW )=1817.953 E(ELEC)=-20168.721 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=47.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-15992.336 grad(E)=0.576 E(BOND)=544.229 E(ANGL)=202.368 | | E(DIHE)=1485.253 E(IMPR)=78.989 E(VDW )=1818.225 E(ELEC)=-20169.090 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=47.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-15992.776 grad(E)=0.858 E(BOND)=544.376 E(ANGL)=202.646 | | E(DIHE)=1485.056 E(IMPR)=79.088 E(VDW )=1818.919 E(ELEC)=-20170.587 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=47.146 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-15992.849 grad(E)=0.604 E(BOND)=544.300 E(ANGL)=202.545 | | E(DIHE)=1485.108 E(IMPR)=78.938 E(VDW )=1818.726 E(ELEC)=-20170.180 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=47.144 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15993.371 grad(E)=0.569 E(BOND)=544.401 E(ANGL)=202.887 | | E(DIHE)=1485.016 E(IMPR)=78.801 E(VDW )=1819.216 E(ELEC)=-20171.452 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=47.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-15993.371 grad(E)=0.580 E(BOND)=544.405 E(ANGL)=202.895 | | E(DIHE)=1485.014 E(IMPR)=78.804 E(VDW )=1819.226 E(ELEC)=-20171.477 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=47.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15993.875 grad(E)=0.534 E(BOND)=544.243 E(ANGL)=203.163 | | E(DIHE)=1484.948 E(IMPR)=78.676 E(VDW )=1819.713 E(ELEC)=-20172.371 | | E(HARM)=0.000 E(CDIH)=0.590 E(NCS )=0.000 E(NOE )=47.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15993.876 grad(E)=0.556 E(BOND)=544.241 E(ANGL)=203.177 | | E(DIHE)=1484.945 E(IMPR)=78.683 E(VDW )=1819.735 E(ELEC)=-20172.409 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=47.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15994.393 grad(E)=0.526 E(BOND)=543.672 E(ANGL)=203.084 | | E(DIHE)=1484.916 E(IMPR)=78.670 E(VDW )=1820.204 E(ELEC)=-20172.634 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=47.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15994.400 grad(E)=0.590 E(BOND)=543.612 E(ANGL)=203.080 | | E(DIHE)=1484.912 E(IMPR)=78.703 E(VDW )=1820.267 E(ELEC)=-20172.663 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=47.127 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-15994.887 grad(E)=0.531 E(BOND)=543.001 E(ANGL)=202.611 | | E(DIHE)=1484.849 E(IMPR)=78.919 E(VDW )=1820.829 E(ELEC)=-20172.751 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=47.090 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15994.889 grad(E)=0.494 E(BOND)=543.034 E(ANGL)=202.637 | | E(DIHE)=1484.853 E(IMPR)=78.884 E(VDW )=1820.791 E(ELEC)=-20172.746 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=47.093 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15995.363 grad(E)=0.391 E(BOND)=542.917 E(ANGL)=202.345 | | E(DIHE)=1484.858 E(IMPR)=79.003 E(VDW )=1821.213 E(ELEC)=-20173.377 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=47.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-15995.442 grad(E)=0.553 E(BOND)=542.914 E(ANGL)=202.213 | | E(DIHE)=1484.862 E(IMPR)=79.162 E(VDW )=1821.474 E(ELEC)=-20173.760 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=47.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-15995.692 grad(E)=0.880 E(BOND)=543.330 E(ANGL)=202.177 | | E(DIHE)=1484.838 E(IMPR)=79.397 E(VDW )=1822.212 E(ELEC)=-20175.331 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=47.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-15995.799 grad(E)=0.535 E(BOND)=543.152 E(ANGL)=202.168 | | E(DIHE)=1484.845 E(IMPR)=79.178 E(VDW )=1821.949 E(ELEC)=-20174.778 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=47.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15996.260 grad(E)=0.368 E(BOND)=543.497 E(ANGL)=202.259 | | E(DIHE)=1484.817 E(IMPR)=79.010 E(VDW )=1822.397 E(ELEC)=-20175.884 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=47.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-15996.331 grad(E)=0.492 E(BOND)=543.758 E(ANGL)=202.348 | | E(DIHE)=1484.803 E(IMPR)=79.002 E(VDW )=1822.660 E(ELEC)=-20176.521 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=47.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-15996.816 grad(E)=0.449 E(BOND)=544.073 E(ANGL)=202.056 | | E(DIHE)=1484.705 E(IMPR)=79.022 E(VDW )=1823.217 E(ELEC)=-20177.493 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=47.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15996.819 grad(E)=0.488 E(BOND)=544.113 E(ANGL)=202.036 | | E(DIHE)=1484.697 E(IMPR)=79.045 E(VDW )=1823.269 E(ELEC)=-20177.582 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=47.060 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-15997.274 grad(E)=0.609 E(BOND)=544.371 E(ANGL)=201.549 | | E(DIHE)=1484.635 E(IMPR)=79.153 E(VDW )=1823.783 E(ELEC)=-20178.434 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=47.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-15997.276 grad(E)=0.577 E(BOND)=544.351 E(ANGL)=201.570 | | E(DIHE)=1484.638 E(IMPR)=79.135 E(VDW )=1823.756 E(ELEC)=-20178.390 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=47.086 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15997.639 grad(E)=0.600 E(BOND)=544.745 E(ANGL)=201.373 | | E(DIHE)=1484.727 E(IMPR)=79.095 E(VDW )=1824.213 E(ELEC)=-20179.507 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=47.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15997.655 grad(E)=0.489 E(BOND)=544.664 E(ANGL)=201.397 | | E(DIHE)=1484.711 E(IMPR)=79.052 E(VDW )=1824.134 E(ELEC)=-20179.318 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=47.121 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15998.043 grad(E)=0.364 E(BOND)=544.866 E(ANGL)=201.520 | | E(DIHE)=1484.687 E(IMPR)=79.054 E(VDW )=1824.369 E(ELEC)=-20180.240 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=47.141 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-15998.134 grad(E)=0.522 E(BOND)=545.084 E(ANGL)=201.653 | | E(DIHE)=1484.672 E(IMPR)=79.150 E(VDW )=1824.553 E(ELEC)=-20180.944 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=47.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-15998.489 grad(E)=0.656 E(BOND)=545.299 E(ANGL)=201.807 | | E(DIHE)=1484.635 E(IMPR)=79.272 E(VDW )=1824.914 E(ELEC)=-20182.156 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=47.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-15998.514 grad(E)=0.510 E(BOND)=545.235 E(ANGL)=201.764 | | E(DIHE)=1484.642 E(IMPR)=79.184 E(VDW )=1824.838 E(ELEC)=-20181.908 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=47.181 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15998.959 grad(E)=0.374 E(BOND)=544.974 E(ANGL)=201.624 | | E(DIHE)=1484.647 E(IMPR)=79.170 E(VDW )=1825.052 E(ELEC)=-20182.232 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=47.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-15998.985 grad(E)=0.463 E(BOND)=544.925 E(ANGL)=201.600 | | E(DIHE)=1484.650 E(IMPR)=79.219 E(VDW )=1825.121 E(ELEC)=-20182.331 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=47.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-15999.438 grad(E)=0.380 E(BOND)=544.398 E(ANGL)=201.491 | | E(DIHE)=1484.624 E(IMPR)=79.107 E(VDW )=1825.360 E(ELEC)=-20182.281 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=47.282 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-15999.449 grad(E)=0.444 E(BOND)=544.321 E(ANGL)=201.483 | | E(DIHE)=1484.621 E(IMPR)=79.119 E(VDW )=1825.407 E(ELEC)=-20182.270 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=47.292 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-15999.873 grad(E)=0.485 E(BOND)=544.091 E(ANGL)=201.556 | | E(DIHE)=1484.443 E(IMPR)=79.120 E(VDW )=1825.680 E(ELEC)=-20182.645 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=47.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15999.873 grad(E)=0.483 E(BOND)=544.092 E(ANGL)=201.556 | | E(DIHE)=1484.444 E(IMPR)=79.119 E(VDW )=1825.679 E(ELEC)=-20182.644 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=47.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16000.131 grad(E)=0.725 E(BOND)=544.151 E(ANGL)=201.651 | | E(DIHE)=1484.419 E(IMPR)=79.162 E(VDW )=1825.908 E(ELEC)=-20183.391 | | E(HARM)=0.000 E(CDIH)=0.569 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16000.178 grad(E)=0.503 E(BOND)=544.114 E(ANGL)=201.612 | | E(DIHE)=1484.425 E(IMPR)=79.067 E(VDW )=1825.842 E(ELEC)=-20183.181 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=47.384 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16000.554 grad(E)=0.365 E(BOND)=544.145 E(ANGL)=201.592 | | E(DIHE)=1484.365 E(IMPR)=79.030 E(VDW )=1825.969 E(ELEC)=-20183.685 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=47.423 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16000.577 grad(E)=0.452 E(BOND)=544.180 E(ANGL)=201.601 | | E(DIHE)=1484.348 E(IMPR)=79.067 E(VDW )=1826.011 E(ELEC)=-20183.841 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=47.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16000.928 grad(E)=0.453 E(BOND)=544.055 E(ANGL)=201.516 | | E(DIHE)=1484.300 E(IMPR)=79.021 E(VDW )=1826.116 E(ELEC)=-20183.983 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=47.445 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16000.931 grad(E)=0.496 E(BOND)=544.051 E(ANGL)=201.512 | | E(DIHE)=1484.295 E(IMPR)=79.035 E(VDW )=1826.127 E(ELEC)=-20183.997 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=47.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16001.271 grad(E)=0.422 E(BOND)=543.942 E(ANGL)=201.571 | | E(DIHE)=1484.281 E(IMPR)=78.885 E(VDW )=1826.249 E(ELEC)=-20184.170 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=47.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16001.272 grad(E)=0.407 E(BOND)=543.943 E(ANGL)=201.567 | | E(DIHE)=1484.281 E(IMPR)=78.883 E(VDW )=1826.245 E(ELEC)=-20184.164 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=47.423 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16001.615 grad(E)=0.290 E(BOND)=544.063 E(ANGL)=201.644 | | E(DIHE)=1484.232 E(IMPR)=78.872 E(VDW )=1826.377 E(ELEC)=-20184.742 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=47.382 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-16001.719 grad(E)=0.410 E(BOND)=544.257 E(ANGL)=201.761 | | E(DIHE)=1484.187 E(IMPR)=78.940 E(VDW )=1826.505 E(ELEC)=-20185.279 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=47.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-16001.979 grad(E)=0.764 E(BOND)=545.004 E(ANGL)=201.766 | | E(DIHE)=1484.083 E(IMPR)=79.311 E(VDW )=1826.723 E(ELEC)=-20186.753 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=47.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16002.035 grad(E)=0.525 E(BOND)=544.754 E(ANGL)=201.746 | | E(DIHE)=1484.113 E(IMPR)=79.123 E(VDW )=1826.657 E(ELEC)=-20186.319 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=47.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16002.348 grad(E)=0.410 E(BOND)=545.188 E(ANGL)=201.659 | | E(DIHE)=1484.078 E(IMPR)=79.148 E(VDW )=1826.824 E(ELEC)=-20187.084 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=47.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16002.348 grad(E)=0.407 E(BOND)=545.184 E(ANGL)=201.659 | | E(DIHE)=1484.079 E(IMPR)=79.147 E(VDW )=1826.823 E(ELEC)=-20187.077 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=47.229 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16002.626 grad(E)=0.307 E(BOND)=545.069 E(ANGL)=201.542 | | E(DIHE)=1484.031 E(IMPR)=79.126 E(VDW )=1826.950 E(ELEC)=-20187.093 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=47.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-16002.700 grad(E)=0.448 E(BOND)=545.016 E(ANGL)=201.473 | | E(DIHE)=1483.993 E(IMPR)=79.188 E(VDW )=1827.061 E(ELEC)=-20187.104 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=47.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16002.980 grad(E)=0.534 E(BOND)=544.696 E(ANGL)=201.462 | | E(DIHE)=1484.000 E(IMPR)=79.249 E(VDW )=1827.194 E(ELEC)=-20187.129 | | E(HARM)=0.000 E(CDIH)=0.529 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16002.992 grad(E)=0.437 E(BOND)=544.738 E(ANGL)=201.456 | | E(DIHE)=1483.998 E(IMPR)=79.202 E(VDW )=1827.170 E(ELEC)=-20187.126 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=47.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16003.284 grad(E)=0.423 E(BOND)=544.568 E(ANGL)=201.578 | | E(DIHE)=1483.970 E(IMPR)=79.346 E(VDW )=1827.204 E(ELEC)=-20187.483 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=46.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16003.285 grad(E)=0.448 E(BOND)=544.561 E(ANGL)=201.588 | | E(DIHE)=1483.968 E(IMPR)=79.364 E(VDW )=1827.207 E(ELEC)=-20187.505 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=46.964 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16003.596 grad(E)=0.403 E(BOND)=544.541 E(ANGL)=201.778 | | E(DIHE)=1483.985 E(IMPR)=79.390 E(VDW )=1827.235 E(ELEC)=-20188.021 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=46.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16003.597 grad(E)=0.429 E(BOND)=544.544 E(ANGL)=201.793 | | E(DIHE)=1483.986 E(IMPR)=79.403 E(VDW )=1827.237 E(ELEC)=-20188.055 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=46.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16003.866 grad(E)=0.464 E(BOND)=544.422 E(ANGL)=201.793 | | E(DIHE)=1483.903 E(IMPR)=79.509 E(VDW )=1827.200 E(ELEC)=-20188.119 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=46.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16003.867 grad(E)=0.451 E(BOND)=544.424 E(ANGL)=201.792 | | E(DIHE)=1483.905 E(IMPR)=79.502 E(VDW )=1827.201 E(ELEC)=-20188.118 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=46.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16004.182 grad(E)=0.338 E(BOND)=544.227 E(ANGL)=201.673 | | E(DIHE)=1483.843 E(IMPR)=79.475 E(VDW )=1827.089 E(ELEC)=-20187.873 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=46.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16004.191 grad(E)=0.396 E(BOND)=544.201 E(ANGL)=201.657 | | E(DIHE)=1483.830 E(IMPR)=79.499 E(VDW )=1827.067 E(ELEC)=-20187.823 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=46.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16004.523 grad(E)=0.292 E(BOND)=544.125 E(ANGL)=201.418 | | E(DIHE)=1483.773 E(IMPR)=79.575 E(VDW )=1826.915 E(ELEC)=-20187.742 | | E(HARM)=0.000 E(CDIH)=0.599 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-16004.576 grad(E)=0.393 E(BOND)=544.134 E(ANGL)=201.307 | | E(DIHE)=1483.739 E(IMPR)=79.668 E(VDW )=1826.828 E(ELEC)=-20187.693 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=46.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-16004.729 grad(E)=0.785 E(BOND)=544.717 E(ANGL)=201.663 | | E(DIHE)=1483.648 E(IMPR)=79.746 E(VDW )=1826.515 E(ELEC)=-20188.433 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=46.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0002 ----------------------- | Etotal =-16004.814 grad(E)=0.474 E(BOND)=544.471 E(ANGL)=201.513 | | E(DIHE)=1483.681 E(IMPR)=79.624 E(VDW )=1826.630 E(ELEC)=-20188.157 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=46.816 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16005.090 grad(E)=0.338 E(BOND)=544.889 E(ANGL)=201.816 | | E(DIHE)=1483.622 E(IMPR)=79.510 E(VDW )=1826.403 E(ELEC)=-20188.720 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=46.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16005.097 grad(E)=0.392 E(BOND)=544.982 E(ANGL)=201.880 | | E(DIHE)=1483.611 E(IMPR)=79.513 E(VDW )=1826.361 E(ELEC)=-20188.827 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=46.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16005.355 grad(E)=0.300 E(BOND)=545.024 E(ANGL)=201.904 | | E(DIHE)=1483.531 E(IMPR)=79.563 E(VDW )=1826.108 E(ELEC)=-20188.880 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=46.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-16005.394 grad(E)=0.409 E(BOND)=545.076 E(ANGL)=201.935 | | E(DIHE)=1483.486 E(IMPR)=79.651 E(VDW )=1825.964 E(ELEC)=-20188.910 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=46.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 68 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.891 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.241 E(NOE)= 2.906 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.954 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.224 E(NOE)= 2.516 ========== spectrum 1 restraint 434 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HG R= 4.093 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.263 E(NOE)= 3.454 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.881 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.211 E(NOE)= 2.223 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.743 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.263 E(NOE)= 3.470 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.576 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.276 E(NOE)= 3.804 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 793 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 29 THR HA set-j-atoms 29 THR HB R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.748 ========== spectrum 1 restraint 37 ========== set-i-atoms 3 ASN HN set-j-atoms 3 ASN HB1 R= 3.323 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.153 E(NOE)= 1.168 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.985 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.155 E(NOE)= 1.197 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.154 E(NOE)= 1.187 ========== spectrum 1 restraint 68 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.891 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.241 E(NOE)= 2.906 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.966 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.166 E(NOE)= 1.370 ========== spectrum 1 restraint 82 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HN R= 3.305 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.165 E(NOE)= 1.367 ========== spectrum 1 restraint 84 ========== set-i-atoms 57 ALA HA set-j-atoms 58 GLU HN R= 2.896 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.156 E(NOE)= 1.211 ========== spectrum 1 restraint 87 ========== set-i-atoms 67 VAL HN set-j-atoms 67 VAL HB R= 3.303 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.163 E(NOE)= 1.329 ========== spectrum 1 restraint 93 ========== set-i-atoms 17 ARG HB1 set-j-atoms 18 CYS HN R= 3.675 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.155 E(NOE)= 1.200 ========== spectrum 1 restraint 109 ========== set-i-atoms 19 LEU HB1 set-j-atoms 19 LEU HG R= 2.966 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.136 E(NOE)= 0.920 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.954 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.224 E(NOE)= 2.516 ========== 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)= 1.806 ========== spectrum 1 restraint 162 ========== set-i-atoms 28 SER HA set-j-atoms 31 LEU HG R= 4.059 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.508 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.168 E(NOE)= 1.405 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.820 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 257 ========== set-i-atoms 54 GLN HA set-j-atoms 57 ALA HB1 57 ALA HB2 57 ALA HB3 R= 4.460 NOE= 0.00 (- 0.00/+ 4.33) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 293 ========== set-i-atoms 51 PRO HA set-j-atoms 52 TYR HN R= 2.868 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.128 E(NOE)= 0.818 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.837 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.127 E(NOE)= 0.812 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.568 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.161 E(NOE)= 1.303 ========== spectrum 1 restraint 434 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HG R= 4.093 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.263 E(NOE)= 3.454 ========== spectrum 1 restraint 497 ========== set-i-atoms 35 PHE HE1 35 PHE HE2 set-j-atoms 40 HIS HE1 R= 5.594 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.881 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.211 E(NOE)= 2.223 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.743 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.263 E(NOE)= 3.470 ========== spectrum 1 restraint 531 ========== set-i-atoms 40 HIS HD2 set-j-atoms 44 LEU HD11 44 LEU HD12 44 LEU HD13 R= 4.829 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.576 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.276 E(NOE)= 3.804 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.781 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.111 E(NOE)= 0.620 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 28 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(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 $RMS_NOE set to 0.343709E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.448 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.448308 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.747 1.808 -0.061 0.936 250.000 ( 40 CG | 40 CD2 ) 1.266 1.354 -0.088 1.931 250.000 ( 40 CA | 40 C ) 1.446 1.525 -0.079 1.575 250.000 ( 41 N | 41 CA ) 1.401 1.458 -0.057 0.818 250.000 ( 44 N | 44 CA ) 1.400 1.458 -0.058 0.840 250.000 ( 44 CB | 44 CG ) 1.468 1.530 -0.062 0.967 250.000 ( 68 ZN1 | 34 NE2 ) 1.941 2.000 -0.059 0.869 250.000 ( 68 ZN1 | 40 NE2 ) 1.950 2.000 -0.050 0.636 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.200917E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CA | 10 CB | 10 HB2 ) 103.708 109.283 -5.576 0.473 50.000 ( 17 HH11| 17 NH1 | 17 HH12) 114.818 120.002 -5.183 0.409 50.000 ( 21 CA | 21 CB | 21 HB2 ) 117.565 109.283 8.281 1.045 50.000 ( 21 HB2 | 21 CB | 21 SG ) 102.501 107.919 -5.417 0.447 50.000 ( 23 HH11| 23 NH1 | 23 HH12) 113.683 120.002 -6.318 0.608 50.000 ( 24 HN | 24 N | 24 CA ) 113.400 119.237 -5.837 0.519 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 103.160 109.500 -6.340 0.612 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 131.773 125.838 5.935 0.536 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 119.377 125.838 -6.462 0.636 50.000 ( 35 CA | 35 CB | 35 HB1 ) 102.516 109.283 -6.768 0.698 50.000 ( 37 N | 37 CA | 37 C ) 105.672 111.140 -5.468 2.277 250.000 ( 38 CA | 38 CB | 38 HB2 ) 102.422 109.283 -6.861 0.717 50.000 ( 40 HB2 | 40 CB | 40 CG ) 99.504 108.120 -8.616 1.131 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 116.949 126.403 -9.454 1.361 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 133.144 126.436 6.708 0.685 50.000 ( 41 N | 41 CA | 41 HA ) 102.562 108.051 -5.489 0.459 50.000 ( 41 CB | 41 CA | 41 C ) 116.864 110.109 6.755 3.474 250.000 ( 41 CB | 41 CG | 41 HG2 ) 113.747 108.724 5.024 0.384 50.000 ( 41 HG1 | 41 CG | 41 HG2 ) 100.683 109.407 -8.724 1.159 50.000 ( 44 HN | 44 N | 44 CA ) 113.578 119.237 -5.659 0.488 50.000 ( 44 N | 44 CA | 44 CB ) 105.410 110.476 -5.066 1.954 250.000 ( 44 CB | 44 CG | 44 HG ) 100.371 109.249 -8.878 1.201 50.000 ( 44 HG | 44 CG | 44 CD1 ) 113.635 108.128 5.507 0.462 50.000 ( 47 CA | 47 CB | 47 HB1 ) 102.603 109.283 -6.681 0.680 50.000 ( 52 HN | 52 N | 52 CA ) 124.319 119.237 5.082 0.393 50.000 ( 54 N | 54 CA | 54 HA ) 101.858 108.051 -6.193 0.584 50.000 ( 54 N | 54 CA | 54 CB ) 116.388 110.476 5.912 2.662 250.000 ( 54 HA | 54 CA | 54 C ) 100.737 108.991 -8.255 1.038 50.000 ( 57 C | 58 N | 58 HN ) 113.960 119.249 -5.289 0.426 50.000 ( 67 CA | 67 CB | 67 HB ) 102.988 108.278 -5.290 0.426 50.000 ( 18 SG | 68 ZN1 | 40 NE2 ) 118.838 111.000 7.838 4.678 250.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 102.575 111.000 -8.425 5.405 250.000 ( 34 NE2 | 68 ZN1 | 40 NE2 ) 101.818 111.800 -9.982 7.588 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 33 RMS deviation= 1.274 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.27364 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 33.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 172.271 180.000 7.729 1.820 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.900 180.000 -5.100 0.792 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 167.455 180.000 12.545 4.794 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -170.441 180.000 -9.559 2.783 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -12.407 -0.024 12.384 14.014 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -7.655 0.005 7.659 5.361 300.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.639 180.000 -5.361 0.875 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 170.643 180.000 9.357 2.667 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) -172.349 180.000 -7.651 1.783 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -172.202 180.000 -7.798 1.852 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 174.537 180.000 5.463 0.909 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -173.920 180.000 -6.080 1.126 100.000 0 ( 40 ND1 | 40 CE1 | 40 NE2 | 68 ZN1 ) -174.619 180.000 -5.381 2.646 300.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 172.339 180.000 7.661 5.364 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.616 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.61564 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4177 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4177 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 75985 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1790.487 grad(E)=2.565 E(BOND)=39.316 E(ANGL)=162.288 | | E(DIHE)=296.697 E(IMPR)=79.651 E(VDW )=-172.898 E(ELEC)=-2242.944 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=46.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4177 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_8.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= 4177 current= 0 HEAP: maximum use= 2163078 current use= 822672 X-PLOR: total CPU time= 718.3000 s X-PLOR: entry time at 23:05:03 23-Mar-05 X-PLOR: exit time at 23:17:02 23-Mar-05