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 23:05:54 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6933.99 COOR>REMARK E-NOE_restraints: 17.4499 COOR>REMARK E-CDIH_restraints: 1.48217 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.097855E-02 COOR>REMARK RMS-CDIH_restraints: 0.72724 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 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 23:02:44 created by user: COOR>ATOM 1 HA ASP 1 2.149 1.015 -1.600 1.00 0.00 COOR>ATOM 2 CB ASP 1 3.474 -0.583 -1.047 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 21:20:29 $ X-PLOR>!$RCSfile: waterrefine18.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.215000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.297000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.782000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.321000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.044000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -51.605000 X-PLOR>evaluate ($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= 1105(MAXA= 36000) NBOND= 1099(MAXB= 36000) NTHETA= 1930(MAXT= 36000) NGRP= 91(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1753(MAXA= 36000) NBOND= 1531(MAXB= 36000) NTHETA= 2146(MAXT= 36000) NGRP= 307(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1177(MAXA= 36000) NBOND= 1147(MAXB= 36000) NTHETA= 1954(MAXT= 36000) NGRP= 115(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1825(MAXA= 36000) NBOND= 1579(MAXB= 36000) NTHETA= 2170(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1291(MAXA= 36000) NBOND= 1223(MAXB= 36000) NTHETA= 1992(MAXT= 36000) NGRP= 153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1939(MAXA= 36000) NBOND= 1655(MAXB= 36000) NTHETA= 2208(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1354(MAXA= 36000) NBOND= 1265(MAXB= 36000) NTHETA= 2013(MAXT= 36000) NGRP= 174(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2002(MAXA= 36000) NBOND= 1697(MAXB= 36000) NTHETA= 2229(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 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= 1711(MAXA= 36000) NBOND= 1503(MAXB= 36000) NTHETA= 2132(MAXT= 36000) NGRP= 293(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2359(MAXA= 36000) NBOND= 1935(MAXB= 36000) NTHETA= 2348(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1903(MAXA= 36000) NBOND= 1631(MAXB= 36000) NTHETA= 2196(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2551(MAXA= 36000) NBOND= 2063(MAXB= 36000) NTHETA= 2412(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2002(MAXA= 36000) NBOND= 1697(MAXB= 36000) NTHETA= 2229(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2650(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 2445(MAXT= 36000) NGRP= 606(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2026(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 2237(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2674(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 2453(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2161(MAXA= 36000) NBOND= 1803(MAXB= 36000) NTHETA= 2282(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2809(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 2498(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2206(MAXA= 36000) NBOND= 1833(MAXB= 36000) NTHETA= 2297(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2854(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 2513(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2206(MAXA= 36000) NBOND= 1833(MAXB= 36000) NTHETA= 2297(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2854(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 2513(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2368(MAXA= 36000) NBOND= 1941(MAXB= 36000) NTHETA= 2351(MAXT= 36000) NGRP= 512(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3016(MAXA= 36000) NBOND= 2373(MAXB= 36000) NTHETA= 2567(MAXT= 36000) NGRP= 728(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2536(MAXA= 36000) NBOND= 2053(MAXB= 36000) NTHETA= 2407(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 2485(MAXB= 36000) NTHETA= 2623(MAXT= 36000) NGRP= 784(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2689(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 2458(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 2587(MAXB= 36000) NTHETA= 2674(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2722(MAXA= 36000) NBOND= 2177(MAXB= 36000) NTHETA= 2469(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3370(MAXA= 36000) NBOND= 2609(MAXB= 36000) NTHETA= 2685(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2926(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 2537(MAXT= 36000) NGRP= 698(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3574(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 2753(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2449(MAXB= 36000) NTHETA= 2605(MAXT= 36000) NGRP= 766(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 2881(MAXB= 36000) NTHETA= 2821(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3355(MAXA= 36000) NBOND= 2599(MAXB= 36000) NTHETA= 2680(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3031(MAXB= 36000) NTHETA= 2896(MAXT= 36000) NGRP= 1057(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3433(MAXA= 36000) NBOND= 2651(MAXB= 36000) NTHETA= 2706(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 2922(MAXT= 36000) NGRP= 1083(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3466(MAXA= 36000) NBOND= 2673(MAXB= 36000) NTHETA= 2717(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4114(MAXA= 36000) NBOND= 3105(MAXB= 36000) NTHETA= 2933(MAXT= 36000) NGRP= 1094(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 2755(MAXB= 36000) NTHETA= 2758(MAXT= 36000) NGRP= 919(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4237(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 2974(MAXT= 36000) NGRP= 1135(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 2778(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4297(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 2778(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4297(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 2994(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 2839(MAXB= 36000) NTHETA= 2800(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3271(MAXB= 36000) NTHETA= 3016(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3859(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 2848(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4507(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3868(MAXA= 36000) NBOND= 2941(MAXB= 36000) NTHETA= 2851(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4516(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3868(MAXA= 36000) NBOND= 2941(MAXB= 36000) NTHETA= 2851(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4516(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 3067(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3961(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 2882(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4609(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 1259(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4222(MAXA= 36000) NBOND= 3177(MAXB= 36000) NTHETA= 2969(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4870(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 3185(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4939(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4954(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4954(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4954(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4954(MAXA= 36000) NBOND= 3665(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 3723(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000) NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000) NNB= 258(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(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= 4393(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3026(MAXT= 36000) NGRP= 1187(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 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 0 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 0 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 0 atoms have been selected out of 4393 %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 4393 SELRPN: 0 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 0 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 0 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 0 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 2 atoms have been selected out of 4393 %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 4393 SELRPN: 2 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 1 atoms have been selected out of 4393 %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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 3 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 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 4393 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -74 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 134 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -30 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -128 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 156 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -130 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 145 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -122 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 159 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -35 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4393 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4393 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4393 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3351 atoms have been selected out of 4393 SELRPN: 3351 atoms have been selected out of 4393 SELRPN: 3351 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4393 SELRPN: 1042 atoms have been selected out of 4393 SELRPN: 1042 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10053 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9166 exclusions, 2702 interactions(1-4) and 6464 GB exclusions NBONDS: found 395035 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8049.451 grad(E)=16.965 E(BOND)=239.361 E(ANGL)=236.335 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1186.345 E(ELEC)=-10293.571 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8137.342 grad(E)=15.766 E(BOND)=244.294 E(ANGL)=243.483 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1178.002 E(ELEC)=-10385.200 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8256.839 grad(E)=15.321 E(BOND)=324.480 E(ANGL)=358.505 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1152.967 E(ELEC)=-10674.869 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8405.660 grad(E)=14.435 E(BOND)=437.233 E(ANGL)=288.890 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1134.651 E(ELEC)=-10848.514 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8470.571 grad(E)=14.663 E(BOND)=648.368 E(ANGL)=245.159 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1114.664 E(ELEC)=-11060.842 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8670.185 grad(E)=14.371 E(BOND)=684.441 E(ANGL)=247.512 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1118.279 E(ELEC)=-11302.496 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8801.144 grad(E)=15.672 E(BOND)=947.494 E(ANGL)=266.502 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1137.055 E(ELEC)=-11734.274 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-8962.012 grad(E)=20.991 E(BOND)=1413.397 E(ANGL)=440.582 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1175.437 E(ELEC)=-12573.508 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-9039.259 grad(E)=17.525 E(BOND)=1202.078 E(ANGL)=314.567 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1153.243 E(ELEC)=-12291.226 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-9369.365 grad(E)=15.212 E(BOND)=976.998 E(ANGL)=254.097 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1167.627 E(ELEC)=-12350.166 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-9497.452 grad(E)=15.772 E(BOND)=856.231 E(ANGL)=263.122 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1201.073 E(ELEC)=-12399.957 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-9636.606 grad(E)=16.260 E(BOND)=608.873 E(ANGL)=371.562 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1227.505 E(ELEC)=-12426.625 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-9664.598 grad(E)=14.724 E(BOND)=666.302 E(ANGL)=287.781 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1218.420 E(ELEC)=-12419.180 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9760.768 grad(E)=14.002 E(BOND)=471.985 E(ANGL)=273.153 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1238.332 E(ELEC)=-12326.316 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-9765.894 grad(E)=14.119 E(BOND)=429.345 E(ANGL)=277.655 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1244.507 E(ELEC)=-12299.479 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-9813.315 grad(E)=14.265 E(BOND)=379.663 E(ANGL)=257.531 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1235.711 E(ELEC)=-12268.299 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-9815.868 grad(E)=14.585 E(BOND)=368.281 E(ANGL)=259.543 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1233.444 E(ELEC)=-12259.215 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-9908.542 grad(E)=14.404 E(BOND)=392.639 E(ANGL)=257.688 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1215.892 E(ELEC)=-12356.840 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0018 ----------------------- | Etotal =-10070.366 grad(E)=16.569 E(BOND)=716.789 E(ANGL)=350.012 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1169.853 E(ELEC)=-12889.099 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0005 ----------------------- | Etotal =-10099.596 grad(E)=15.136 E(BOND)=595.590 E(ANGL)=296.285 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1174.325 E(ELEC)=-12747.876 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-10124.450 grad(E)=17.410 E(BOND)=971.099 E(ANGL)=346.533 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1178.641 E(ELEC)=-13202.802 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0005 ----------------------- | Etotal =-10223.979 grad(E)=14.818 E(BOND)=729.023 E(ANGL)=273.931 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1167.706 E(ELEC)=-12976.719 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-10311.519 grad(E)=14.559 E(BOND)=676.835 E(ANGL)=265.755 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1180.499 E(ELEC)=-13016.687 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-10315.008 grad(E)=14.272 E(BOND)=677.894 E(ANGL)=257.423 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1177.851 E(ELEC)=-13010.255 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395256 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-10369.173 grad(E)=14.032 E(BOND)=577.315 E(ANGL)=251.862 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1185.754 E(ELEC)=-12966.183 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-10372.975 grad(E)=14.198 E(BOND)=552.739 E(ANGL)=254.511 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1188.728 E(ELEC)=-12951.032 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-10419.832 grad(E)=14.049 E(BOND)=446.861 E(ANGL)=274.588 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1178.466 E(ELEC)=-12901.826 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10419.930 grad(E)=14.023 E(BOND)=450.425 E(ANGL)=272.649 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1178.884 E(ELEC)=-12903.968 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-10478.648 grad(E)=13.913 E(BOND)=488.241 E(ANGL)=273.064 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1174.965 E(ELEC)=-12996.997 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0009 ----------------------- | Etotal =-10510.390 grad(E)=14.728 E(BOND)=589.786 E(ANGL)=297.122 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1172.149 E(ELEC)=-13151.527 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-10597.906 grad(E)=15.183 E(BOND)=562.208 E(ANGL)=264.114 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1171.511 E(ELEC)=-13177.819 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10598.007 grad(E)=15.112 E(BOND)=562.007 E(ANGL)=263.494 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1171.376 E(ELEC)=-13176.964 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-10724.180 grad(E)=14.258 E(BOND)=517.146 E(ANGL)=266.688 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1193.128 E(ELEC)=-13283.221 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-10747.248 grad(E)=14.773 E(BOND)=513.311 E(ANGL)=298.789 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1210.726 E(ELEC)=-13352.152 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-10785.374 grad(E)=15.423 E(BOND)=547.741 E(ANGL)=327.990 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1266.976 E(ELEC)=-13510.160 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-10816.993 grad(E)=14.261 E(BOND)=515.034 E(ANGL)=290.812 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1243.220 E(ELEC)=-13448.138 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10863.873 grad(E)=14.040 E(BOND)=515.450 E(ANGL)=264.015 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1263.226 E(ELEC)=-13488.643 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-10878.443 grad(E)=14.270 E(BOND)=527.485 E(ANGL)=253.881 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1284.651 E(ELEC)=-13526.539 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395600 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-10942.632 grad(E)=13.957 E(BOND)=607.670 E(ANGL)=263.979 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1302.923 E(ELEC)=-13699.283 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.734 grad(E)=13.979 E(BOND)=612.723 E(ANGL)=265.175 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.824 E(ELEC)=-13706.535 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | 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 | ------------------------------------------------------------------------------- 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 4393 X-PLOR> vector do (refx=x) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1649 atoms have been selected out of 4393 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4393 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4393 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4393 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4393 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4393 SELRPN: 0 atoms have been selected out of 4393 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13179 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9166 exclusions, 2702 interactions(1-4) and 6464 GB exclusions NBONDS: found 395604 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 =-10942.734 grad(E)=13.979 E(BOND)=612.723 E(ANGL)=265.175 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.824 E(ELEC)=-13706.535 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10940.050 grad(E)=13.603 E(BOND)=601.081 E(ANGL)=263.831 | | E(DIHE)=507.474 E(IMPR)=72.150 E(VDW )=1302.462 E(ELEC)=-13705.918 | | E(HARM)=0.001 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=17.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10929.257 grad(E)=13.865 E(BOND)=610.240 E(ANGL)=264.889 | | E(DIHE)=507.487 E(IMPR)=72.076 E(VDW )=1303.536 E(ELEC)=-13706.405 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=17.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.466 grad(E)=13.932 E(BOND)=612.611 E(ANGL)=265.162 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.811 E(ELEC)=-13706.529 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.735 grad(E)=13.979 E(BOND)=612.722 E(ANGL)=265.175 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.824 E(ELEC)=-13706.535 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.400 grad(E)=13.934 E(BOND)=612.666 E(ANGL)=265.169 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.817 E(ELEC)=-13706.532 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.735 grad(E)=13.979 E(BOND)=612.722 E(ANGL)=265.175 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.824 E(ELEC)=-13706.535 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.768 grad(E)=13.978 E(BOND)=612.694 E(ANGL)=265.172 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.820 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.384 grad(E)=13.934 E(BOND)=612.680 E(ANGL)=265.170 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.768 grad(E)=13.978 E(BOND)=612.694 E(ANGL)=265.172 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.820 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.776 grad(E)=13.978 E(BOND)=612.687 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.820 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.780 grad(E)=13.978 E(BOND)=612.684 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.782 grad(E)=13.977 E(BOND)=612.682 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13179 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10940.098 grad(E)=13.601 E(BOND)=601.041 E(ANGL)=263.826 | | E(DIHE)=507.473 E(IMPR)=72.150 E(VDW )=1302.457 E(ELEC)=-13705.916 | | E(HARM)=0.001 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=17.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10929.306 grad(E)=13.864 E(BOND)=610.199 E(ANGL)=264.885 | | E(DIHE)=507.487 E(IMPR)=72.076 E(VDW )=1303.531 E(ELEC)=-13706.403 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=17.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.514 grad(E)=13.931 E(BOND)=612.569 E(ANGL)=265.158 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.806 E(ELEC)=-13706.527 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10926.383 grad(E)=13.934 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=72.057 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4393 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4393 atoms have been selected out of 4393 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1649 atoms have been selected out of 4393 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.76310 2.47458 -30.18717 velocity [A/ps] : -0.01550 0.00620 -0.00676 ang. mom. [amu A/ps] : 89559.34637 28289.27556 25576.25766 kin. ener. [Kcal/mol] : 0.08519 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.76310 2.47458 -30.18717 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)=-9660.274 E(kin)=1282.510 temperature=97.942 | | Etotal =-10942.783 grad(E)=13.977 E(BOND)=612.681 E(ANGL)=265.171 | | E(DIHE)=507.491 E(IMPR)=55.656 E(VDW )=1303.819 E(ELEC)=-13706.533 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9569.644 E(kin)=1312.266 temperature=100.214 | | Etotal =-10881.910 grad(E)=15.372 E(BOND)=675.018 E(ANGL)=404.418 | | E(DIHE)=480.097 E(IMPR)=93.038 E(VDW )=1043.093 E(ELEC)=-14155.990 | | E(HARM)=568.280 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=8.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9508.710 E(kin)=1300.771 temperature=99.337 | | Etotal =-10809.481 grad(E)=14.985 E(BOND)=624.388 E(ANGL)=347.890 | | E(DIHE)=489.194 E(IMPR)=90.475 E(VDW )=1031.029 E(ELEC)=-13888.499 | | E(HARM)=485.769 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=8.950 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.322 E(kin)=98.548 temperature=7.526 | | Etotal =103.003 grad(E)=1.170 E(BOND)=74.825 E(ANGL)=38.576 | | E(DIHE)=8.792 E(IMPR)=10.051 E(VDW )=88.413 E(ELEC)=176.536 | | E(HARM)=213.282 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=2.975 | | 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 395925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9915.927 E(kin)=1343.361 temperature=102.589 | | Etotal =-11259.288 grad(E)=14.859 E(BOND)=526.385 E(ANGL)=408.311 | | E(DIHE)=475.865 E(IMPR)=105.482 E(VDW )=1028.927 E(ELEC)=-14383.329 | | E(HARM)=565.144 E(CDIH)=0.514 E(NCS )=0.000 E(NOE )=13.413 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9763.520 E(kin)=1368.457 temperature=104.505 | | Etotal =-11131.976 grad(E)=14.283 E(BOND)=600.976 E(ANGL)=379.087 | | E(DIHE)=475.317 E(IMPR)=97.894 E(VDW )=1034.358 E(ELEC)=-14325.830 | | E(HARM)=591.329 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=12.935 | | 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)=92.585 E(kin)=65.635 temperature=5.012 | | Etotal =100.828 grad(E)=1.122 E(BOND)=69.792 E(ANGL)=33.171 | | E(DIHE)=1.535 E(IMPR)=3.898 E(VDW )=16.807 E(ELEC)=91.277 | | E(HARM)=14.596 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=1.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9636.115 E(kin)=1334.614 temperature=101.921 | | Etotal =-10970.729 grad(E)=14.634 E(BOND)=612.682 E(ANGL)=363.489 | | E(DIHE)=482.255 E(IMPR)=94.184 E(VDW )=1032.693 E(ELEC)=-14107.164 | | E(HARM)=538.549 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=10.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.168 E(kin)=90.306 temperature=6.896 | | Etotal =190.758 grad(E)=1.199 E(BOND)=73.293 E(ANGL)=39.211 | | E(DIHE)=9.379 E(IMPR)=8.478 E(VDW )=63.659 E(ELEC)=259.929 | | E(HARM)=160.115 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10001.501 E(kin)=1370.298 temperature=104.646 | | Etotal =-11371.799 grad(E)=12.640 E(BOND)=601.994 E(ANGL)=326.364 | | E(DIHE)=482.599 E(IMPR)=98.684 E(VDW )=1023.271 E(ELEC)=-14474.407 | | E(HARM)=557.784 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=10.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9976.029 E(kin)=1323.418 temperature=101.066 | | Etotal =-11299.447 grad(E)=13.704 E(BOND)=586.547 E(ANGL)=367.628 | | E(DIHE)=478.451 E(IMPR)=103.245 E(VDW )=1026.855 E(ELEC)=-14415.494 | | E(HARM)=539.655 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=12.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.512 E(kin)=53.353 temperature=4.074 | | Etotal =54.538 grad(E)=0.980 E(BOND)=58.886 E(ANGL)=26.331 | | E(DIHE)=3.087 E(IMPR)=2.409 E(VDW )=5.509 E(ELEC)=42.099 | | E(HARM)=13.757 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=1.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9749.420 E(kin)=1330.882 temperature=101.636 | | Etotal =-11080.302 grad(E)=14.324 E(BOND)=603.970 E(ANGL)=364.869 | | E(DIHE)=480.987 E(IMPR)=97.204 E(VDW )=1030.747 E(ELEC)=-14209.941 | | E(HARM)=538.918 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=11.437 | | 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 150 steps ----------------------- | E(kin)+E(total)=202.842 E(kin)=80.084 temperature=6.116 | | Etotal =221.953 grad(E)=1.213 E(BOND)=69.921 E(ANGL)=35.496 | | E(DIHE)=8.064 E(IMPR)=8.252 E(VDW )=52.147 E(ELEC)=258.377 | | E(HARM)=130.976 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10091.327 E(kin)=1262.748 temperature=96.433 | | Etotal =-11354.075 grad(E)=13.617 E(BOND)=637.315 E(ANGL)=345.902 | | E(DIHE)=494.062 E(IMPR)=94.417 E(VDW )=994.992 E(ELEC)=-14454.582 | | E(HARM)=520.311 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=10.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10055.603 E(kin)=1322.983 temperature=101.033 | | Etotal =-11378.586 grad(E)=13.514 E(BOND)=581.518 E(ANGL)=343.990 | | E(DIHE)=489.353 E(IMPR)=100.060 E(VDW )=1014.887 E(ELEC)=-14439.352 | | E(HARM)=520.151 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=9.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.803 E(kin)=39.270 temperature=2.999 | | Etotal =43.958 grad(E)=0.652 E(BOND)=54.380 E(ANGL)=16.164 | | E(DIHE)=3.244 E(IMPR)=2.054 E(VDW )=18.990 E(ELEC)=41.576 | | E(HARM)=19.142 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=1.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9825.965 E(kin)=1328.907 temperature=101.485 | | Etotal =-11154.873 grad(E)=14.122 E(BOND)=598.357 E(ANGL)=359.649 | | E(DIHE)=483.079 E(IMPR)=97.918 E(VDW )=1026.782 E(ELEC)=-14267.294 | | E(HARM)=534.226 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=10.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.587 E(kin)=72.162 temperature=5.511 | | Etotal =232.622 grad(E)=1.154 E(BOND)=67.086 E(ANGL)=33.046 | | E(DIHE)=8.033 E(IMPR)=7.325 E(VDW )=46.656 E(ELEC)=245.701 | | E(HARM)=114.121 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75776 2.47071 -30.18559 velocity [A/ps] : -0.02364 -0.00330 -0.03509 ang. mom. [amu A/ps] : 1974.93976-138639.65512 17010.54777 kin. ener. [Kcal/mol] : 0.47269 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: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1649 atoms have been selected out of 4393 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75776 2.47071 -30.18559 velocity [A/ps] : -0.01174 0.06012 -0.02584 ang. mom. [amu A/ps] : 22597.42196 215437.55217 -35607.70559 kin. ener. [Kcal/mol] : 1.16009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75776 2.47071 -30.18559 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)=-9252.018 E(kin)=2622.369 temperature=200.263 | | Etotal =-11874.386 grad(E)=13.430 E(BOND)=637.315 E(ANGL)=345.902 | | E(DIHE)=494.062 E(IMPR)=94.417 E(VDW )=994.992 E(ELEC)=-14454.582 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=10.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7615.519 E(kin)=2458.336 temperature=187.737 | | Etotal =-10073.855 grad(E)=22.654 E(BOND)=1105.616 E(ANGL)=660.430 | | E(DIHE)=475.310 E(IMPR)=104.036 E(VDW )=930.470 E(ELEC)=-14245.770 | | E(HARM)=879.173 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=15.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8248.485 E(kin)=2353.747 temperature=179.749 | | Etotal =-10602.232 grad(E)=20.215 E(BOND)=914.683 E(ANGL)=564.211 | | E(DIHE)=483.119 E(IMPR)=98.314 E(VDW )=985.202 E(ELEC)=-14381.774 | | E(HARM)=720.268 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=12.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=538.941 E(kin)=186.934 temperature=14.276 | | Etotal =457.639 grad(E)=2.199 E(BOND)=110.119 E(ANGL)=89.540 | | E(DIHE)=4.900 E(IMPR)=2.087 E(VDW )=38.814 E(ELEC)=71.665 | | E(HARM)=328.577 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7706.086 E(kin)=2561.872 temperature=195.643 | | Etotal =-10267.958 grad(E)=23.117 E(BOND)=912.921 E(ANGL)=687.257 | | E(DIHE)=475.693 E(IMPR)=102.829 E(VDW )=1029.785 E(ELEC)=-14370.832 | | E(HARM)=878.675 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=14.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7655.347 E(kin)=2639.136 temperature=201.544 | | Etotal =-10294.483 grad(E)=21.475 E(BOND)=970.649 E(ANGL)=631.646 | | E(DIHE)=475.813 E(IMPR)=99.935 E(VDW )=964.797 E(ELEC)=-14302.135 | | E(HARM)=848.479 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=14.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.950 E(kin)=132.318 temperature=10.105 | | Etotal =130.867 grad(E)=1.717 E(BOND)=85.232 E(ANGL)=77.213 | | E(DIHE)=3.743 E(IMPR)=2.709 E(VDW )=27.883 E(ELEC)=67.857 | | E(HARM)=15.168 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7951.916 E(kin)=2496.441 temperature=190.647 | | Etotal =-10448.357 grad(E)=20.845 E(BOND)=942.666 E(ANGL)=597.929 | | E(DIHE)=479.466 E(IMPR)=99.124 E(VDW )=975.000 E(ELEC)=-14341.954 | | E(HARM)=784.374 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=13.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=483.417 E(kin)=215.842 temperature=16.483 | | Etotal =370.077 grad(E)=2.071 E(BOND)=102.364 E(ANGL)=90.147 | | E(DIHE)=5.688 E(IMPR)=2.550 E(VDW )=35.300 E(ELEC)=80.348 | | E(HARM)=241.259 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7678.711 E(kin)=2696.686 temperature=205.939 | | Etotal =-10375.396 grad(E)=20.342 E(BOND)=941.155 E(ANGL)=555.534 | | E(DIHE)=479.392 E(IMPR)=94.820 E(VDW )=945.964 E(ELEC)=-14252.909 | | E(HARM)=843.041 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=15.694 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7704.092 E(kin)=2616.431 temperature=199.810 | | Etotal =-10320.523 grad(E)=21.275 E(BOND)=961.278 E(ANGL)=614.758 | | E(DIHE)=474.769 E(IMPR)=98.143 E(VDW )=1010.089 E(ELEC)=-14312.263 | | E(HARM)=815.371 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=15.452 | | 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)=19.529 E(kin)=106.485 temperature=8.132 | | Etotal =103.634 grad(E)=1.268 E(BOND)=81.852 E(ANGL)=58.023 | | E(DIHE)=3.377 E(IMPR)=4.160 E(VDW )=44.500 E(ELEC)=83.367 | | E(HARM)=31.906 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=1.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7869.308 E(kin)=2536.438 temperature=193.701 | | Etotal =-10405.746 grad(E)=20.989 E(BOND)=948.870 E(ANGL)=603.539 | | E(DIHE)=477.900 E(IMPR)=98.797 E(VDW )=986.696 E(ELEC)=-14332.057 | | E(HARM)=794.706 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=14.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=411.789 E(kin)=195.033 temperature=14.894 | | Etotal =313.873 grad(E)=1.854 E(BOND)=96.415 E(ANGL)=81.258 | | E(DIHE)=5.502 E(IMPR)=3.212 E(VDW )=42.005 E(ELEC)=82.562 | | E(HARM)=198.386 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 395416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7763.832 E(kin)=2564.299 temperature=195.829 | | Etotal =-10328.130 grad(E)=21.429 E(BOND)=1049.741 E(ANGL)=544.748 | | E(DIHE)=488.359 E(IMPR)=88.666 E(VDW )=1025.620 E(ELEC)=-14293.130 | | E(HARM)=751.090 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=14.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7704.056 E(kin)=2632.155 temperature=201.011 | | Etotal =-10336.212 grad(E)=21.319 E(BOND)=960.529 E(ANGL)=606.914 | | E(DIHE)=479.338 E(IMPR)=96.055 E(VDW )=951.161 E(ELEC)=-14282.713 | | E(HARM)=836.517 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=14.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.608 E(kin)=73.916 temperature=5.645 | | Etotal =76.815 grad(E)=0.790 E(BOND)=57.437 E(ANGL)=41.611 | | E(DIHE)=5.014 E(IMPR)=3.778 E(VDW )=22.770 E(ELEC)=22.619 | | E(HARM)=42.759 E(CDIH)=1.014 E(NCS )=0.000 E(NOE )=1.544 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7827.995 E(kin)=2560.367 temperature=195.529 | | Etotal =-10388.363 grad(E)=21.071 E(BOND)=951.785 E(ANGL)=604.383 | | E(DIHE)=478.260 E(IMPR)=98.112 E(VDW )=977.812 E(ELEC)=-14319.721 | | E(HARM)=805.159 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=14.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=363.971 E(kin)=177.798 temperature=13.578 | | Etotal =276.168 grad(E)=1.659 E(BOND)=88.443 E(ANGL)=73.397 | | E(DIHE)=5.420 E(IMPR)=3.566 E(VDW )=41.106 E(ELEC)=75.477 | | E(HARM)=174.076 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=2.496 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75841 2.47161 -30.18271 velocity [A/ps] : 0.01256 0.00121 -0.01488 ang. mom. [amu A/ps] : -87557.11715 -4453.99716 83602.24723 kin. ener. [Kcal/mol] : 0.09990 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: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1649 atoms have been selected out of 4393 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75841 2.47161 -30.18271 velocity [A/ps] : 0.04038 -0.04302 0.02803 ang. mom. [amu A/ps] : 17896.25141 147928.85028 22330.42033 kin. ener. [Kcal/mol] : 1.11991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75841 2.47161 -30.18271 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)=-7058.835 E(kin)=4020.386 temperature=307.026 | | Etotal =-11079.221 grad(E)=21.028 E(BOND)=1049.741 E(ANGL)=544.748 | | E(DIHE)=488.359 E(IMPR)=88.666 E(VDW )=1025.620 E(ELEC)=-14293.130 | | E(HARM)=0.000 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=14.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 395771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5055.309 E(kin)=3788.539 temperature=289.321 | | Etotal =-8843.848 grad(E)=28.382 E(BOND)=1517.304 E(ANGL)=922.160 | | E(DIHE)=474.405 E(IMPR)=105.636 E(VDW )=898.762 E(ELEC)=-13981.348 | | E(HARM)=1198.210 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=18.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5913.840 E(kin)=3598.733 temperature=274.826 | | Etotal =-9512.573 grad(E)=26.266 E(BOND)=1330.686 E(ANGL)=807.670 | | E(DIHE)=477.066 E(IMPR)=97.175 E(VDW )=1004.449 E(ELEC)=-14201.626 | | E(HARM)=951.814 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=17.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=677.477 E(kin)=188.340 temperature=14.383 | | Etotal =609.987 grad(E)=1.741 E(BOND)=117.110 E(ANGL)=93.475 | | E(DIHE)=3.648 E(IMPR)=3.921 E(VDW )=54.504 E(ELEC)=111.116 | | E(HARM)=420.948 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=5.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5122.379 E(kin)=3892.838 temperature=297.286 | | Etotal =-9015.218 grad(E)=29.060 E(BOND)=1407.771 E(ANGL)=972.619 | | E(DIHE)=470.997 E(IMPR)=105.898 E(VDW )=1041.063 E(ELEC)=-14178.504 | | E(HARM)=1140.776 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=21.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5074.268 E(kin)=3944.397 temperature=301.223 | | Etotal =-9018.665 grad(E)=27.733 E(BOND)=1432.596 E(ANGL)=906.352 | | E(DIHE)=472.706 E(IMPR)=107.945 E(VDW )=976.069 E(ELEC)=-14055.788 | | E(HARM)=1122.839 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=16.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.734 E(kin)=101.493 temperature=7.751 | | Etotal =104.481 grad(E)=1.123 E(BOND)=60.325 E(ANGL)=68.927 | | E(DIHE)=3.279 E(IMPR)=2.293 E(VDW )=47.101 E(ELEC)=87.471 | | E(HARM)=20.811 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5494.054 E(kin)=3771.565 temperature=288.025 | | Etotal =-9265.619 grad(E)=26.999 E(BOND)=1381.641 E(ANGL)=857.011 | | E(DIHE)=474.886 E(IMPR)=102.560 E(VDW )=990.259 E(ELEC)=-14128.707 | | E(HARM)=1037.327 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=16.935 | | 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 100 steps ----------------------- | E(kin)+E(total)=637.298 E(kin)=229.689 temperature=17.541 | | Etotal =502.481 grad(E)=1.638 E(BOND)=106.176 E(ANGL)=95.806 | | E(DIHE)=4.097 E(IMPR)=6.270 E(VDW )=52.877 E(ELEC)=123.758 | | E(HARM)=310.045 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5087.635 E(kin)=3915.855 temperature=299.044 | | Etotal =-9003.490 grad(E)=27.413 E(BOND)=1452.064 E(ANGL)=883.456 | | E(DIHE)=479.171 E(IMPR)=98.499 E(VDW )=978.237 E(ELEC)=-14063.783 | | E(HARM)=1143.149 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=24.935 | | 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)=-5138.853 E(kin)=3920.881 temperature=299.427 | | Etotal =-9059.735 grad(E)=27.605 E(BOND)=1425.350 E(ANGL)=878.614 | | E(DIHE)=471.288 E(IMPR)=99.493 E(VDW )=1001.008 E(ELEC)=-14062.826 | | E(HARM)=1106.711 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=18.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.564 E(kin)=91.273 temperature=6.970 | | Etotal =94.178 grad(E)=1.030 E(BOND)=57.208 E(ANGL)=57.649 | | E(DIHE)=2.926 E(IMPR)=3.140 E(VDW )=22.845 E(ELEC)=45.691 | | E(HARM)=29.378 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5375.654 E(kin)=3821.337 temperature=291.826 | | Etotal =-9196.991 grad(E)=27.201 E(BOND)=1396.211 E(ANGL)=864.212 | | E(DIHE)=473.687 E(IMPR)=101.538 E(VDW )=993.842 E(ELEC)=-14106.747 | | E(HARM)=1060.455 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=17.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=546.723 E(kin)=207.130 temperature=15.818 | | Etotal =425.089 grad(E)=1.491 E(BOND)=95.032 E(ANGL)=85.620 | | E(DIHE)=4.113 E(IMPR)=5.620 E(VDW )=45.427 E(ELEC)=108.955 | | E(HARM)=255.817 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5213.109 E(kin)=3976.645 temperature=303.686 | | Etotal =-9189.754 grad(E)=26.824 E(BOND)=1403.857 E(ANGL)=849.441 | | E(DIHE)=488.338 E(IMPR)=90.355 E(VDW )=1058.983 E(ELEC)=-14107.920 | | E(HARM)=1004.774 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=20.254 | | 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)=-5150.047 E(kin)=3952.153 temperature=301.816 | | Etotal =-9102.200 grad(E)=27.533 E(BOND)=1427.706 E(ANGL)=881.003 | | E(DIHE)=481.229 E(IMPR)=100.522 E(VDW )=1010.448 E(ELEC)=-14125.460 | | E(HARM)=1102.051 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=17.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.381 E(kin)=68.876 temperature=5.260 | | Etotal =77.501 grad(E)=0.824 E(BOND)=47.293 E(ANGL)=44.354 | | E(DIHE)=2.879 E(IMPR)=3.020 E(VDW )=37.763 E(ELEC)=44.100 | | E(HARM)=42.556 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5319.252 E(kin)=3854.041 temperature=294.323 | | Etotal =-9173.293 grad(E)=27.284 E(BOND)=1404.085 E(ANGL)=868.410 | | E(DIHE)=475.572 E(IMPR)=101.284 E(VDW )=997.993 E(ELEC)=-14111.425 | | E(HARM)=1070.854 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=17.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=483.892 E(kin)=191.238 temperature=14.604 | | Etotal =372.440 grad(E)=1.363 E(BOND)=86.709 E(ANGL)=77.735 | | E(DIHE)=5.043 E(IMPR)=5.115 E(VDW )=44.226 E(ELEC)=97.238 | | E(HARM)=223.291 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75980 2.47705 -30.18349 velocity [A/ps] : 0.05103 -0.01113 0.01390 ang. mom. [amu A/ps] :-123404.33151 173665.47165 61118.71009 kin. ener. [Kcal/mol] : 0.76673 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: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1649 atoms have been selected out of 4393 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75980 2.47705 -30.18349 velocity [A/ps] : -0.03198 0.03154 0.01526 ang. mom. [amu A/ps] : -7848.07631-151286.01479 60693.03319 kin. ener. [Kcal/mol] : 0.59063 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75980 2.47705 -30.18349 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)=-4906.594 E(kin)=5287.934 temperature=403.826 | | Etotal =-10194.528 grad(E)=26.404 E(BOND)=1403.857 E(ANGL)=849.441 | | E(DIHE)=488.338 E(IMPR)=90.355 E(VDW )=1058.983 E(ELEC)=-14107.920 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=20.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2404.650 E(kin)=5081.899 temperature=388.091 | | Etotal =-7486.550 grad(E)=33.260 E(BOND)=1968.897 E(ANGL)=1201.968 | | E(DIHE)=476.116 E(IMPR)=106.431 E(VDW )=884.796 E(ELEC)=-13713.943 | | E(HARM)=1562.278 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=22.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3493.965 E(kin)=4826.331 temperature=368.574 | | Etotal =-8320.297 grad(E)=31.234 E(BOND)=1744.309 E(ANGL)=1110.116 | | E(DIHE)=477.024 E(IMPR)=103.880 E(VDW )=1016.212 E(ELEC)=-13996.384 | | E(HARM)=1197.536 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=23.493 | | 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)=845.868 E(kin)=212.648 temperature=16.239 | | Etotal =766.218 grad(E)=1.735 E(BOND)=133.295 E(ANGL)=103.989 | | E(DIHE)=8.109 E(IMPR)=4.733 E(VDW )=90.176 E(ELEC)=159.749 | | E(HARM)=537.387 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=5.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2441.916 E(kin)=5171.720 temperature=394.951 | | Etotal =-7613.636 grad(E)=34.182 E(BOND)=1883.380 E(ANGL)=1349.466 | | E(DIHE)=459.559 E(IMPR)=122.997 E(VDW )=1043.522 E(ELEC)=-13939.063 | | E(HARM)=1433.118 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=28.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2415.158 E(kin)=5247.823 temperature=400.763 | | Etotal =-7662.981 grad(E)=33.060 E(BOND)=1900.174 E(ANGL)=1209.677 | | E(DIHE)=466.465 E(IMPR)=115.917 E(VDW )=958.850 E(ELEC)=-13762.748 | | E(HARM)=1426.052 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=19.408 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.516 E(kin)=95.582 temperature=7.299 | | Etotal =95.866 grad(E)=0.889 E(BOND)=57.364 E(ANGL)=71.940 | | E(DIHE)=4.383 E(IMPR)=4.012 E(VDW )=48.665 E(ELEC)=67.298 | | E(HARM)=38.197 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=5.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2954.562 E(kin)=5037.077 temperature=384.668 | | Etotal =-7991.639 grad(E)=32.147 E(BOND)=1822.242 E(ANGL)=1159.896 | | E(DIHE)=471.744 E(IMPR)=109.899 E(VDW )=987.531 E(ELEC)=-13879.566 | | E(HARM)=1311.794 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=21.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=805.607 E(kin)=267.566 temperature=20.433 | | Etotal =637.304 grad(E)=1.654 E(BOND)=128.851 E(ANGL)=102.336 | | E(DIHE)=8.388 E(IMPR)=7.448 E(VDW )=77.927 E(ELEC)=169.324 | | E(HARM)=397.715 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2546.251 E(kin)=5214.600 temperature=398.225 | | Etotal =-7760.850 grad(E)=32.357 E(BOND)=1833.308 E(ANGL)=1166.358 | | E(DIHE)=477.736 E(IMPR)=114.935 E(VDW )=1036.564 E(ELEC)=-13793.309 | | E(HARM)=1377.191 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=23.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2552.627 E(kin)=5253.436 temperature=401.191 | | Etotal =-7806.063 grad(E)=32.700 E(BOND)=1873.781 E(ANGL)=1187.173 | | E(DIHE)=466.849 E(IMPR)=110.418 E(VDW )=1050.479 E(ELEC)=-13868.558 | | E(HARM)=1347.556 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.931 E(kin)=86.214 temperature=6.584 | | Etotal =86.514 grad(E)=0.739 E(BOND)=48.829 E(ANGL)=61.391 | | E(DIHE)=3.983 E(IMPR)=8.557 E(VDW )=11.843 E(ELEC)=64.759 | | E(HARM)=38.768 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2820.583 E(kin)=5109.197 temperature=390.176 | | Etotal =-7929.780 grad(E)=32.331 E(BOND)=1839.421 E(ANGL)=1168.989 | | E(DIHE)=470.113 E(IMPR)=110.072 E(VDW )=1008.514 E(ELEC)=-13875.897 | | E(HARM)=1323.715 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=21.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=685.177 E(kin)=246.186 temperature=18.801 | | Etotal =530.018 grad(E)=1.440 E(BOND)=111.595 E(ANGL)=91.670 | | E(DIHE)=7.584 E(IMPR)=7.839 E(VDW )=70.538 E(ELEC)=143.313 | | E(HARM)=325.939 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=5.738 | | 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 396057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 395889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2625.447 E(kin)=5338.451 temperature=407.684 | | Etotal =-7963.898 grad(E)=32.128 E(BOND)=1868.655 E(ANGL)=1133.234 | | E(DIHE)=493.107 E(IMPR)=105.010 E(VDW )=1015.869 E(ELEC)=-13853.117 | | E(HARM)=1249.833 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=21.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2516.015 E(kin)=5255.952 temperature=401.383 | | Etotal =-7771.967 grad(E)=32.762 E(BOND)=1882.891 E(ANGL)=1183.426 | | E(DIHE)=483.503 E(IMPR)=113.130 E(VDW )=977.442 E(ELEC)=-13831.883 | | E(HARM)=1395.081 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=20.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.971 E(kin)=69.550 temperature=5.311 | | Etotal =91.642 grad(E)=0.638 E(BOND)=42.782 E(ANGL)=46.628 | | E(DIHE)=3.962 E(IMPR)=3.045 E(VDW )=29.363 E(ELEC)=20.040 | | E(HARM)=65.640 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=2.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2744.441 E(kin)=5145.886 temperature=392.978 | | Etotal =-7890.327 grad(E)=32.439 E(BOND)=1850.289 E(ANGL)=1172.598 | | E(DIHE)=473.460 E(IMPR)=110.836 E(VDW )=1000.746 E(ELEC)=-13864.894 | | E(HARM)=1341.556 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=21.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=608.172 E(kin)=225.174 temperature=17.196 | | Etotal =466.324 grad(E)=1.300 E(BOND)=100.757 E(ANGL)=82.977 | | E(DIHE)=8.982 E(IMPR)=7.082 E(VDW )=64.252 E(ELEC)=125.967 | | E(HARM)=285.849 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75933 2.46589 -30.18156 velocity [A/ps] : 0.04628 -0.04654 -0.02654 ang. mom. [amu A/ps] : 185385.63013-244339.41918 -61714.08079 kin. ener. [Kcal/mol] : 1.31571 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: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1649 atoms have been selected out of 4393 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75933 2.46589 -30.18156 velocity [A/ps] : 0.01509 0.02534 -0.04787 ang. mom. [amu A/ps] : 6789.25604-143236.45114-165200.70398 kin. ener. [Kcal/mol] : 0.83000 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75933 2.46589 -30.18156 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)=-2726.967 E(kin)=6486.764 temperature=495.377 | | Etotal =-9213.732 grad(E)=31.727 E(BOND)=1868.655 E(ANGL)=1133.234 | | E(DIHE)=493.107 E(IMPR)=105.010 E(VDW )=1015.869 E(ELEC)=-13853.117 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=21.294 | | 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 396243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=181.067 E(kin)=6338.185 temperature=484.031 | | Etotal =-6157.118 grad(E)=37.920 E(BOND)=2435.695 E(ANGL)=1461.109 | | E(DIHE)=470.148 E(IMPR)=126.187 E(VDW )=883.144 E(ELEC)=-13445.873 | | E(HARM)=1880.347 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=30.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1137.457 E(kin)=6068.080 temperature=463.403 | | Etotal =-7205.537 grad(E)=35.495 E(BOND)=2149.577 E(ANGL)=1355.960 | | E(DIHE)=477.659 E(IMPR)=116.873 E(VDW )=965.165 E(ELEC)=-13688.325 | | E(HARM)=1390.109 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=24.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=979.942 E(kin)=218.423 temperature=16.680 | | Etotal =911.537 grad(E)=1.617 E(BOND)=147.746 E(ANGL)=106.559 | | E(DIHE)=5.957 E(IMPR)=5.011 E(VDW )=69.681 E(ELEC)=148.054 | | E(HARM)=640.774 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=153.281 E(kin)=6441.866 temperature=491.948 | | Etotal =-6288.585 grad(E)=37.997 E(BOND)=2336.979 E(ANGL)=1617.651 | | E(DIHE)=460.403 E(IMPR)=121.396 E(VDW )=1032.796 E(ELEC)=-13609.797 | | E(HARM)=1705.430 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=43.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=198.925 E(kin)=6555.612 temperature=500.635 | | Etotal =-6356.687 grad(E)=37.341 E(BOND)=2340.467 E(ANGL)=1486.817 | | E(DIHE)=467.492 E(IMPR)=118.035 E(VDW )=927.662 E(ELEC)=-13435.450 | | E(HARM)=1706.412 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=28.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.778 E(kin)=77.612 temperature=5.927 | | Etotal =86.096 grad(E)=0.584 E(BOND)=48.435 E(ANGL)=60.121 | | E(DIHE)=3.951 E(IMPR)=4.327 E(VDW )=51.945 E(ELEC)=59.925 | | E(HARM)=70.117 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=7.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-469.266 E(kin)=6311.846 temperature=482.019 | | Etotal =-6781.112 grad(E)=36.418 E(BOND)=2245.022 E(ANGL)=1421.389 | | E(DIHE)=472.575 E(IMPR)=117.454 E(VDW )=946.414 E(ELEC)=-13561.887 | | E(HARM)=1548.260 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=26.348 | | E(COUP)=0.000 E(CARB)=0.000 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)=963.044 E(kin)=293.748 temperature=22.433 | | Etotal =774.140 grad(E)=1.526 E(BOND)=145.592 E(ANGL)=108.469 | | E(DIHE)=7.169 E(IMPR)=4.717 E(VDW )=64.254 E(ELEC)=169.534 | | E(HARM)=482.458 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=6.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=46.086 E(kin)=6555.320 temperature=500.613 | | Etotal =-6509.234 grad(E)=37.327 E(BOND)=2331.664 E(ANGL)=1491.604 | | E(DIHE)=469.810 E(IMPR)=117.059 E(VDW )=896.667 E(ELEC)=-13446.503 | | E(HARM)=1596.258 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=30.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=71.767 E(kin)=6566.791 temperature=501.489 | | Etotal =-6495.024 grad(E)=37.146 E(BOND)=2320.258 E(ANGL)=1489.913 | | E(DIHE)=462.461 E(IMPR)=116.115 E(VDW )=969.451 E(ELEC)=-13524.068 | | E(HARM)=1636.228 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=30.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.310 E(kin)=73.527 temperature=5.615 | | Etotal =80.986 grad(E)=0.515 E(BOND)=37.861 E(ANGL)=54.430 | | E(DIHE)=3.253 E(IMPR)=3.077 E(VDW )=41.488 E(ELEC)=80.946 | | E(HARM)=39.358 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=7.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-288.922 E(kin)=6396.828 temperature=488.509 | | Etotal =-6685.750 grad(E)=36.660 E(BOND)=2270.101 E(ANGL)=1444.230 | | E(DIHE)=469.204 E(IMPR)=117.008 E(VDW )=954.093 E(ELEC)=-13549.281 | | E(HARM)=1577.583 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=27.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=827.267 E(kin)=271.608 temperature=20.742 | | Etotal =647.999 grad(E)=1.326 E(BOND)=125.965 E(ANGL)=99.372 | | E(DIHE)=7.779 E(IMPR)=4.288 E(VDW )=58.686 E(ELEC)=147.184 | | E(HARM)=396.753 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=7.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 396127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=76.635 E(kin)=6640.309 temperature=507.103 | | Etotal =-6563.674 grad(E)=35.978 E(BOND)=2313.798 E(ANGL)=1459.432 | | E(DIHE)=475.922 E(IMPR)=107.146 E(VDW )=1015.468 E(ELEC)=-13540.070 | | E(HARM)=1575.485 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=23.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=66.727 E(kin)=6542.235 temperature=499.613 | | Etotal =-6475.508 grad(E)=37.118 E(BOND)=2316.980 E(ANGL)=1483.476 | | E(DIHE)=475.535 E(IMPR)=115.767 E(VDW )=945.872 E(ELEC)=-13469.821 | | E(HARM)=1625.779 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=27.026 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.636 E(kin)=63.569 temperature=4.855 | | Etotal =65.507 grad(E)=0.542 E(BOND)=42.362 E(ANGL)=56.938 | | E(DIHE)=2.732 E(IMPR)=5.283 E(VDW )=48.266 E(ELEC)=47.746 | | E(HARM)=23.913 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-200.010 E(kin)=6433.180 temperature=491.285 | | Etotal =-6633.189 grad(E)=36.775 E(BOND)=2281.821 E(ANGL)=1454.042 | | E(DIHE)=470.787 E(IMPR)=116.697 E(VDW )=952.037 E(ELEC)=-13529.416 | | E(HARM)=1589.632 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=732.886 E(kin)=245.567 temperature=18.753 | | Etotal =569.463 grad(E)=1.197 E(BOND)=112.965 E(ANGL)=92.224 | | E(DIHE)=7.401 E(IMPR)=4.589 E(VDW )=56.375 E(ELEC)=134.168 | | E(HARM)=344.439 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.01842 -0.04634 -0.01063 ang. mom. [amu A/ps] :-267030.87385 73554.76668-115492.42561 kin. ener. [Kcal/mol] : 0.68246 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: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4393 SELRPN: 0 atoms have been selected out of 4393 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.00561 -0.00125 -0.05103 ang. mom. [amu A/ps] : -27516.39235 -58771.60148-278862.71669 kin. ener. [Kcal/mol] : 0.69227 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 9166 exclusions, 2702 interactions(1-4) and 6464 GB exclusions NBONDS: found 396575 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)=-684.460 E(kin)=6502.855 temperature=496.606 | | Etotal =-7187.315 grad(E)=35.544 E(BOND)=2313.798 E(ANGL)=1459.432 | | E(DIHE)=1427.767 E(IMPR)=107.146 E(VDW )=1015.468 E(ELEC)=-13540.070 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=23.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 396817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 396908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 397469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-727.104 E(kin)=6665.087 temperature=508.995 | | Etotal =-7392.191 grad(E)=34.743 E(BOND)=2078.415 E(ANGL)=1609.948 | | E(DIHE)=1158.892 E(IMPR)=136.087 E(VDW )=762.303 E(ELEC)=-13175.118 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=29.509 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-662.813 E(kin)=6554.723 temperature=500.567 | | Etotal =-7217.536 grad(E)=35.774 E(BOND)=2200.288 E(ANGL)=1548.777 | | E(DIHE)=1274.227 E(IMPR)=129.794 E(VDW )=976.931 E(ELEC)=-13379.255 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=27.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.670 E(kin)=74.379 temperature=5.680 | | Etotal =82.909 grad(E)=0.526 E(BOND)=55.774 E(ANGL)=57.181 | | E(DIHE)=73.034 E(IMPR)=6.678 E(VDW )=109.530 E(ELEC)=130.904 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=3.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 397706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 398859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 399483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1010.106 E(kin)=6527.909 temperature=498.519 | | Etotal =-7538.015 grad(E)=35.598 E(BOND)=2158.839 E(ANGL)=1658.443 | | E(DIHE)=1072.486 E(IMPR)=147.949 E(VDW )=601.935 E(ELEC)=-13224.767 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=44.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-896.012 E(kin)=6581.713 temperature=502.628 | | Etotal =-7477.726 grad(E)=35.442 E(BOND)=2145.264 E(ANGL)=1588.289 | | E(DIHE)=1101.396 E(IMPR)=136.234 E(VDW )=647.907 E(ELEC)=-13139.939 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=37.172 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.833 E(kin)=55.919 temperature=4.270 | | Etotal =101.899 grad(E)=0.488 E(BOND)=48.396 E(ANGL)=40.826 | | E(DIHE)=23.947 E(IMPR)=7.620 E(VDW )=41.485 E(ELEC)=47.731 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-779.413 E(kin)=6568.218 temperature=501.598 | | Etotal =-7347.631 grad(E)=35.608 E(BOND)=2172.776 E(ANGL)=1568.533 | | E(DIHE)=1187.812 E(IMPR)=133.014 E(VDW )=812.419 E(ELEC)=-13259.597 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=32.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.775 E(kin)=67.169 temperature=5.130 | | Etotal =159.854 grad(E)=0.534 E(BOND)=59.020 E(ANGL)=53.466 | | E(DIHE)=102.085 E(IMPR)=7.855 E(VDW )=184.182 E(ELEC)=155.000 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=7.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 400125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 400941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 401568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 402298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 403315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1142.228 E(kin)=6586.338 temperature=502.981 | | Etotal =-7728.567 grad(E)=35.217 E(BOND)=2057.308 E(ANGL)=1592.675 | | E(DIHE)=1097.429 E(IMPR)=127.207 E(VDW )=727.032 E(ELEC)=-13385.664 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=52.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1069.924 E(kin)=6565.568 temperature=501.395 | | Etotal =-7635.492 grad(E)=35.269 E(BOND)=2124.779 E(ANGL)=1615.001 | | E(DIHE)=1078.202 E(IMPR)=131.776 E(VDW )=661.685 E(ELEC)=-13300.667 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=49.620 | | 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)=49.585 E(kin)=49.332 temperature=3.767 | | Etotal =71.058 grad(E)=0.375 E(BOND)=38.899 E(ANGL)=47.025 | | E(DIHE)=15.482 E(IMPR)=8.357 E(VDW )=52.150 E(ELEC)=84.582 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-876.250 E(kin)=6567.335 temperature=501.530 | | Etotal =-7443.584 grad(E)=35.495 E(BOND)=2156.777 E(ANGL)=1584.022 | | E(DIHE)=1151.275 E(IMPR)=132.601 E(VDW )=762.174 E(ELEC)=-13273.287 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=37.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.525 E(kin)=61.811 temperature=4.720 | | Etotal =192.699 grad(E)=0.512 E(BOND)=57.780 E(ANGL)=55.881 | | E(DIHE)=98.475 E(IMPR)=8.047 E(VDW )=169.029 E(ELEC)=137.026 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=10.799 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 403866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 404669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 405666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 406540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 407513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1429.241 E(kin)=6501.922 temperature=496.535 | | Etotal =-7931.163 grad(E)=35.312 E(BOND)=2149.546 E(ANGL)=1634.881 | | E(DIHE)=1063.885 E(IMPR)=148.064 E(VDW )=737.438 E(ELEC)=-13696.130 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=28.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1297.126 E(kin)=6581.445 temperature=502.608 | | Etotal =-7878.571 grad(E)=34.929 E(BOND)=2095.810 E(ANGL)=1587.197 | | E(DIHE)=1090.527 E(IMPR)=131.759 E(VDW )=709.945 E(ELEC)=-13539.278 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=41.255 | | 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)=84.534 E(kin)=42.234 temperature=3.225 | | Etotal =89.868 grad(E)=0.309 E(BOND)=39.346 E(ANGL)=29.704 | | E(DIHE)=9.085 E(IMPR)=5.943 E(VDW )=11.785 E(ELEC)=80.639 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=9.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-981.469 E(kin)=6570.862 temperature=501.800 | | Etotal =-7552.331 grad(E)=35.353 E(BOND)=2141.535 E(ANGL)=1584.816 | | E(DIHE)=1136.088 E(IMPR)=132.391 E(VDW )=749.117 E(ELEC)=-13339.785 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.252 E(kin)=57.868 temperature=4.419 | | Etotal =255.629 grad(E)=0.530 E(BOND)=59.899 E(ANGL)=50.640 | | E(DIHE)=89.362 E(IMPR)=7.585 E(VDW )=148.238 E(ELEC)=170.217 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=10.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 408692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 409638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 410660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 411570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 412636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1667.356 E(kin)=6649.649 temperature=507.816 | | Etotal =-8317.005 grad(E)=34.147 E(BOND)=2063.372 E(ANGL)=1556.306 | | E(DIHE)=1032.353 E(IMPR)=142.633 E(VDW )=825.402 E(ELEC)=-13988.080 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=45.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1545.690 E(kin)=6578.483 temperature=502.382 | | Etotal =-8124.174 grad(E)=34.608 E(BOND)=2073.272 E(ANGL)=1579.740 | | E(DIHE)=1049.617 E(IMPR)=147.305 E(VDW )=833.291 E(ELEC)=-13857.118 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=44.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.317 E(kin)=41.210 temperature=3.147 | | Etotal =78.216 grad(E)=0.234 E(BOND)=36.632 E(ANGL)=28.794 | | E(DIHE)=8.886 E(IMPR)=3.385 E(VDW )=33.018 E(ELEC)=68.941 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=10.975 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1094.313 E(kin)=6572.386 temperature=501.916 | | Etotal =-7666.700 grad(E)=35.204 E(BOND)=2127.882 E(ANGL)=1583.801 | | E(DIHE)=1118.794 E(IMPR)=135.374 E(VDW )=765.952 E(ELEC)=-13443.251 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=39.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=314.801 E(kin)=55.026 temperature=4.202 | | Etotal =325.302 grad(E)=0.570 E(BOND)=62.324 E(ANGL)=47.133 | | E(DIHE)=87.181 E(IMPR)=9.160 E(VDW )=137.591 E(ELEC)=258.749 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=10.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 414028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 414974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 416091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 417341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 418701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1821.927 E(kin)=6512.775 temperature=497.364 | | Etotal =-8334.702 grad(E)=34.300 E(BOND)=2097.380 E(ANGL)=1608.796 | | E(DIHE)=1033.928 E(IMPR)=125.180 E(VDW )=775.371 E(ELEC)=-14021.827 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=38.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.693 E(kin)=6562.591 temperature=501.168 | | Etotal =-8329.284 grad(E)=34.368 E(BOND)=2059.616 E(ANGL)=1596.549 | | E(DIHE)=1026.882 E(IMPR)=126.723 E(VDW )=841.772 E(ELEC)=-14028.161 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=42.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.269 E(kin)=42.576 temperature=3.251 | | Etotal =52.555 grad(E)=0.282 E(BOND)=41.717 E(ANGL)=25.489 | | E(DIHE)=8.764 E(IMPR)=9.768 E(VDW )=48.607 E(ELEC)=43.839 | | E(HARM)=0.000 E(CDIH)=2.756 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1206.376 E(kin)=6570.754 temperature=501.791 | | Etotal =-7777.130 grad(E)=35.065 E(BOND)=2116.505 E(ANGL)=1585.925 | | E(DIHE)=1103.475 E(IMPR)=133.932 E(VDW )=778.588 E(ELEC)=-13540.736 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=40.309 | | 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 300 steps ----------------------- | E(kin)+E(total)=381.670 E(kin)=53.279 temperature=4.069 | | Etotal =386.807 grad(E)=0.617 E(BOND)=64.608 E(ANGL)=44.521 | | E(DIHE)=86.718 E(IMPR)=9.809 E(VDW )=130.262 E(ELEC)=321.915 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=10.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 419879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 421029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 422515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 423488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1891.946 E(kin)=6546.587 temperature=499.946 | | Etotal =-8438.532 grad(E)=33.897 E(BOND)=2020.942 E(ANGL)=1587.542 | | E(DIHE)=1033.100 E(IMPR)=132.010 E(VDW )=957.314 E(ELEC)=-14216.569 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=40.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.076 E(kin)=6557.099 temperature=500.749 | | Etotal =-8393.175 grad(E)=34.245 E(BOND)=2030.711 E(ANGL)=1560.433 | | E(DIHE)=1026.172 E(IMPR)=134.253 E(VDW )=816.474 E(ELEC)=-14014.153 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=45.716 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.737 E(kin)=41.039 temperature=3.134 | | Etotal =60.936 grad(E)=0.305 E(BOND)=38.979 E(ANGL)=22.410 | | E(DIHE)=7.413 E(IMPR)=5.189 E(VDW )=65.274 E(ELEC)=101.275 | | E(HARM)=0.000 E(CDIH)=3.920 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 350 steps ----------------------------- | E(kin)+E(total)=-1296.334 E(kin)=6568.803 temperature=501.642 | | Etotal =-7865.137 grad(E)=34.948 E(BOND)=2104.249 E(ANGL)=1582.284 | | E(DIHE)=1092.432 E(IMPR)=133.978 E(VDW )=784.001 E(ELEC)=-13608.367 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=41.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=416.775 E(kin)=51.929 temperature=3.966 | | Etotal =418.624 grad(E)=0.650 E(BOND)=68.529 E(ANGL)=43.015 | | E(DIHE)=84.766 E(IMPR)=9.291 E(VDW )=123.809 E(ELEC)=343.124 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=9.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 424793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 426258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 427408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 428667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 429858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1880.675 E(kin)=6530.124 temperature=498.689 | | Etotal =-8410.799 grad(E)=34.670 E(BOND)=2057.725 E(ANGL)=1646.041 | | E(DIHE)=999.295 E(IMPR)=142.147 E(VDW )=834.547 E(ELEC)=-14145.315 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=42.190 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.210 E(kin)=6546.843 temperature=499.965 | | Etotal =-8431.054 grad(E)=34.189 E(BOND)=2027.820 E(ANGL)=1571.123 | | E(DIHE)=1009.266 E(IMPR)=137.935 E(VDW )=895.168 E(ELEC)=-14121.977 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=43.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.740 E(kin)=43.631 temperature=3.332 | | Etotal =46.151 grad(E)=0.235 E(BOND)=38.343 E(ANGL)=34.655 | | E(DIHE)=8.662 E(IMPR)=7.691 E(VDW )=50.024 E(ELEC)=42.861 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1369.818 E(kin)=6566.058 temperature=501.433 | | Etotal =-7935.876 grad(E)=34.853 E(BOND)=2094.695 E(ANGL)=1580.888 | | E(DIHE)=1082.036 E(IMPR)=134.472 E(VDW )=797.897 E(ELEC)=-13672.568 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=41.386 | | 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 400 steps ----------------------- | E(kin)+E(total)=435.728 E(kin)=51.480 temperature=3.931 | | Etotal =434.322 grad(E)=0.663 E(BOND)=70.227 E(ANGL)=42.222 | | E(DIHE)=83.982 E(IMPR)=9.200 E(VDW )=122.788 E(ELEC)=363.455 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=9.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 431021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 432012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 433010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 434073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2060.214 E(kin)=6498.325 temperature=496.260 | | Etotal =-8558.539 grad(E)=34.530 E(BOND)=1983.307 E(ANGL)=1602.184 | | E(DIHE)=1005.739 E(IMPR)=141.880 E(VDW )=674.948 E(ELEC)=-14014.636 | | E(HARM)=0.000 E(CDIH)=7.867 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1971.781 E(kin)=6569.301 temperature=501.680 | | Etotal =-8541.082 grad(E)=34.049 E(BOND)=2018.017 E(ANGL)=1569.483 | | E(DIHE)=1001.654 E(IMPR)=142.119 E(VDW )=723.455 E(ELEC)=-14046.130 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=45.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.132 E(kin)=43.261 temperature=3.304 | | Etotal =67.255 grad(E)=0.415 E(BOND)=32.242 E(ANGL)=37.066 | | E(DIHE)=4.248 E(IMPR)=6.499 E(VDW )=70.781 E(ELEC)=50.894 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=5.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1436.703 E(kin)=6566.418 temperature=501.460 | | Etotal =-8003.121 grad(E)=34.764 E(BOND)=2086.175 E(ANGL)=1579.621 | | E(DIHE)=1073.105 E(IMPR)=135.322 E(VDW )=789.625 E(ELEC)=-13714.075 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=41.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=452.608 E(kin)=50.643 temperature=3.867 | | Etotal =452.055 grad(E)=0.688 E(BOND)=71.274 E(ANGL)=41.835 | | E(DIHE)=83.123 E(IMPR)=9.258 E(VDW )=120.440 E(ELEC)=362.618 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=8.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 435131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 436364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 437685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 438838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 440092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2077.494 E(kin)=6504.709 temperature=496.748 | | Etotal =-8582.203 grad(E)=34.593 E(BOND)=2000.360 E(ANGL)=1576.331 | | E(DIHE)=996.635 E(IMPR)=130.531 E(VDW )=857.822 E(ELEC)=-14182.571 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=34.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.347 E(kin)=6550.628 temperature=500.254 | | Etotal =-8577.975 grad(E)=33.932 E(BOND)=2004.142 E(ANGL)=1559.642 | | E(DIHE)=1003.188 E(IMPR)=137.941 E(VDW )=800.938 E(ELEC)=-14130.565 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=42.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.200 E(kin)=50.634 temperature=3.867 | | Etotal =65.818 grad(E)=0.533 E(BOND)=32.997 E(ANGL)=35.903 | | E(DIHE)=5.676 E(IMPR)=4.328 E(VDW )=37.927 E(ELEC)=66.146 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=7.769 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1495.767 E(kin)=6564.839 temperature=501.340 | | Etotal =-8060.607 grad(E)=34.680 E(BOND)=2077.972 E(ANGL)=1577.623 | | E(DIHE)=1066.113 E(IMPR)=135.584 E(VDW )=790.756 E(ELEC)=-13755.724 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=41.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=464.655 E(kin)=50.863 temperature=3.884 | | Etotal =462.701 grad(E)=0.719 E(BOND)=72.709 E(ANGL)=41.713 | | E(DIHE)=81.619 E(IMPR)=8.923 E(VDW )=114.937 E(ELEC)=366.595 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=8.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 441164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2000.445 E(kin)=6503.638 temperature=496.666 | | Etotal =-8504.083 grad(E)=34.182 E(BOND)=1974.101 E(ANGL)=1551.053 | | E(DIHE)=991.782 E(IMPR)=134.772 E(VDW )=723.979 E(ELEC)=-13939.920 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=52.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2045.372 E(kin)=6536.286 temperature=499.159 | | Etotal =-8581.658 grad(E)=33.896 E(BOND)=1996.264 E(ANGL)=1557.602 | | E(DIHE)=1005.424 E(IMPR)=138.485 E(VDW )=759.760 E(ELEC)=-14095.952 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=51.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.050 E(kin)=35.830 temperature=2.736 | | Etotal =45.274 grad(E)=0.375 E(BOND)=33.880 E(ANGL)=42.529 | | E(DIHE)=10.045 E(IMPR)=7.926 E(VDW )=61.502 E(ELEC)=78.660 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=10.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1545.731 E(kin)=6562.244 temperature=501.141 | | Etotal =-8107.975 grad(E)=34.609 E(BOND)=2070.544 E(ANGL)=1575.803 | | E(DIHE)=1060.596 E(IMPR)=135.848 E(VDW )=787.939 E(ELEC)=-13786.654 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=42.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=470.423 E(kin)=50.359 temperature=3.846 | | Etotal =466.105 grad(E)=0.730 E(BOND)=73.906 E(ANGL)=42.182 | | E(DIHE)=79.810 E(IMPR)=8.877 E(VDW )=111.503 E(ELEC)=363.736 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=9.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 449917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2037.787 E(kin)=6524.677 temperature=498.273 | | Etotal =-8562.464 grad(E)=33.828 E(BOND)=1982.926 E(ANGL)=1535.101 | | E(DIHE)=979.988 E(IMPR)=140.409 E(VDW )=759.865 E(ELEC)=-13991.926 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=30.531 | | 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)=-2060.409 E(kin)=6551.389 temperature=500.312 | | Etotal =-8611.797 grad(E)=33.969 E(BOND)=1996.811 E(ANGL)=1554.621 | | E(DIHE)=990.341 E(IMPR)=142.286 E(VDW )=743.972 E(ELEC)=-14079.291 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=34.845 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.393 E(kin)=50.413 temperature=3.850 | | Etotal =66.477 grad(E)=0.339 E(BOND)=33.145 E(ANGL)=39.077 | | E(DIHE)=9.026 E(IMPR)=4.765 E(VDW )=37.174 E(ELEC)=63.928 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=7.884 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1588.621 E(kin)=6561.339 temperature=501.072 | | Etotal =-8149.960 grad(E)=34.556 E(BOND)=2064.400 E(ANGL)=1574.038 | | E(DIHE)=1054.741 E(IMPR)=136.384 E(VDW )=784.275 E(ELEC)=-13811.040 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=42.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=472.558 E(kin)=50.452 temperature=3.853 | | Etotal =467.876 grad(E)=0.728 E(BOND)=74.255 E(ANGL)=42.339 | | E(DIHE)=78.884 E(IMPR)=8.791 E(VDW )=107.980 E(ELEC)=357.995 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=9.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 450942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2137.146 E(kin)=6573.890 temperature=502.031 | | Etotal =-8711.035 grad(E)=33.485 E(BOND)=1986.423 E(ANGL)=1476.860 | | E(DIHE)=962.704 E(IMPR)=134.096 E(VDW )=727.075 E(ELEC)=-14048.802 | | E(HARM)=0.000 E(CDIH)=3.969 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2106.715 E(kin)=6560.567 temperature=501.013 | | Etotal =-8667.283 grad(E)=33.993 E(BOND)=2007.785 E(ANGL)=1553.100 | | E(DIHE)=959.735 E(IMPR)=143.873 E(VDW )=767.473 E(ELEC)=-14141.927 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=38.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.255 E(kin)=42.788 temperature=3.268 | | Etotal =62.562 grad(E)=0.412 E(BOND)=32.660 E(ANGL)=29.472 | | E(DIHE)=5.739 E(IMPR)=4.697 E(VDW )=18.961 E(ELEC)=52.185 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1628.475 E(kin)=6561.280 temperature=501.068 | | Etotal =-8189.754 grad(E)=34.513 E(BOND)=2060.045 E(ANGL)=1572.427 | | E(DIHE)=1047.433 E(IMPR)=136.960 E(VDW )=782.982 E(ELEC)=-13836.493 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=41.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=474.775 E(kin)=49.905 temperature=3.811 | | Etotal =470.502 grad(E)=0.724 E(BOND)=73.480 E(ANGL)=41.865 | | E(DIHE)=79.922 E(IMPR)=8.776 E(VDW )=103.973 E(ELEC)=355.367 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=9.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2157.456 E(kin)=6628.894 temperature=506.231 | | Etotal =-8786.349 grad(E)=33.414 E(BOND)=1965.581 E(ANGL)=1524.771 | | E(DIHE)=970.726 E(IMPR)=136.093 E(VDW )=719.226 E(ELEC)=-14170.848 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=66.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.008 E(kin)=6551.492 temperature=500.320 | | Etotal =-8661.500 grad(E)=33.981 E(BOND)=2007.854 E(ANGL)=1569.738 | | E(DIHE)=968.435 E(IMPR)=139.956 E(VDW )=727.181 E(ELEC)=-14127.107 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=47.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.693 E(kin)=54.507 temperature=4.163 | | Etotal =60.255 grad(E)=0.365 E(BOND)=27.654 E(ANGL)=34.512 | | E(DIHE)=3.938 E(IMPR)=2.584 E(VDW )=36.604 E(ELEC)=60.751 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=5.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1662.870 E(kin)=6560.581 temperature=501.014 | | Etotal =-8223.450 grad(E)=34.475 E(BOND)=2056.317 E(ANGL)=1572.235 | | E(DIHE)=1041.790 E(IMPR)=137.174 E(VDW )=778.997 E(ELEC)=-13857.251 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=42.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=474.077 E(kin)=50.311 temperature=3.842 | | Etotal =469.660 grad(E)=0.718 E(BOND)=72.449 E(ANGL)=41.389 | | E(DIHE)=79.663 E(IMPR)=8.520 E(VDW )=101.688 E(ELEC)=350.900 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=9.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 456704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2114.697 E(kin)=6605.770 temperature=504.465 | | Etotal =-8720.468 grad(E)=33.237 E(BOND)=1934.175 E(ANGL)=1524.398 | | E(DIHE)=971.116 E(IMPR)=155.738 E(VDW )=684.633 E(ELEC)=-14042.846 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=45.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.690 E(kin)=6540.882 temperature=499.510 | | Etotal =-8700.572 grad(E)=33.895 E(BOND)=1996.828 E(ANGL)=1552.781 | | E(DIHE)=967.850 E(IMPR)=147.771 E(VDW )=732.895 E(ELEC)=-14142.782 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=38.742 | | 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)=32.980 E(kin)=43.203 temperature=3.299 | | Etotal =56.840 grad(E)=0.439 E(BOND)=30.004 E(ANGL)=29.160 | | E(DIHE)=4.652 E(IMPR)=9.270 E(VDW )=28.192 E(ELEC)=63.006 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=11.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1695.991 E(kin)=6559.267 temperature=500.914 | | Etotal =-8255.259 grad(E)=34.436 E(BOND)=2052.351 E(ANGL)=1570.938 | | E(DIHE)=1036.861 E(IMPR)=137.881 E(VDW )=775.923 E(ELEC)=-13876.287 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=42.020 | | 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 750 steps ----------------------- | E(kin)+E(total)=474.549 E(kin)=50.110 temperature=3.827 | | Etotal =469.313 grad(E)=0.717 E(BOND)=71.966 E(ANGL)=40.976 | | E(DIHE)=79.150 E(IMPR)=8.970 E(VDW )=99.178 E(ELEC)=346.784 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=9.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2126.974 E(kin)=6580.316 temperature=502.521 | | Etotal =-8707.290 grad(E)=33.615 E(BOND)=2024.316 E(ANGL)=1488.774 | | E(DIHE)=982.346 E(IMPR)=150.264 E(VDW )=614.877 E(ELEC)=-14003.434 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=28.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2075.377 E(kin)=6549.315 temperature=500.154 | | Etotal =-8624.692 grad(E)=34.070 E(BOND)=2009.511 E(ANGL)=1565.092 | | E(DIHE)=966.477 E(IMPR)=140.584 E(VDW )=665.214 E(ELEC)=-14014.708 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=37.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.301 E(kin)=46.845 temperature=3.577 | | Etotal =54.714 grad(E)=0.516 E(BOND)=33.824 E(ANGL)=39.011 | | E(DIHE)=6.257 E(IMPR)=7.299 E(VDW )=24.641 E(ELEC)=21.887 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=6.075 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1719.703 E(kin)=6558.645 temperature=500.867 | | Etotal =-8278.348 grad(E)=34.413 E(BOND)=2049.673 E(ANGL)=1570.573 | | E(DIHE)=1032.462 E(IMPR)=138.050 E(VDW )=769.004 E(ELEC)=-13884.938 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=41.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=468.597 E(kin)=49.970 temperature=3.816 | | Etotal =463.328 grad(E)=0.712 E(BOND)=70.954 E(ANGL)=40.881 | | E(DIHE)=78.524 E(IMPR)=8.899 E(VDW )=99.888 E(ELEC)=337.485 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=9.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2021.709 E(kin)=6566.846 temperature=501.493 | | Etotal =-8588.556 grad(E)=34.238 E(BOND)=2050.947 E(ANGL)=1520.181 | | E(DIHE)=985.271 E(IMPR)=150.781 E(VDW )=684.383 E(ELEC)=-14026.004 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=40.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.834 E(kin)=6534.955 temperature=499.057 | | Etotal =-8630.789 grad(E)=34.087 E(BOND)=1999.921 E(ANGL)=1524.546 | | E(DIHE)=982.389 E(IMPR)=153.677 E(VDW )=619.148 E(ELEC)=-13955.499 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=39.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.776 E(kin)=48.055 temperature=3.670 | | Etotal =67.094 grad(E)=0.570 E(BOND)=30.719 E(ANGL)=42.175 | | E(DIHE)=7.878 E(IMPR)=3.387 E(VDW )=28.715 E(ELEC)=39.960 | | E(HARM)=0.000 E(CDIH)=2.225 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1741.828 E(kin)=6557.252 temperature=500.760 | | Etotal =-8299.080 grad(E)=34.394 E(BOND)=2046.747 E(ANGL)=1567.865 | | E(DIHE)=1029.517 E(IMPR)=138.969 E(VDW )=760.189 E(ELEC)=-13889.089 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=41.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=463.227 E(kin)=50.170 temperature=3.831 | | Etotal =457.369 grad(E)=0.709 E(BOND)=70.220 E(ANGL)=42.366 | | E(DIHE)=77.108 E(IMPR)=9.420 E(VDW )=103.356 E(ELEC)=327.972 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=9.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2184.705 E(kin)=6575.015 temperature=502.117 | | Etotal =-8759.720 grad(E)=34.277 E(BOND)=2028.819 E(ANGL)=1556.973 | | E(DIHE)=965.646 E(IMPR)=135.307 E(VDW )=649.591 E(ELEC)=-14145.208 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=41.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2086.843 E(kin)=6568.766 temperature=501.640 | | Etotal =-8655.609 grad(E)=34.099 E(BOND)=2008.112 E(ANGL)=1549.179 | | E(DIHE)=985.739 E(IMPR)=142.695 E(VDW )=716.232 E(ELEC)=-14100.338 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=38.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.498 E(kin)=36.160 temperature=2.761 | | Etotal =73.199 grad(E)=0.315 E(BOND)=30.821 E(ANGL)=39.683 | | E(DIHE)=5.976 E(IMPR)=13.316 E(VDW )=31.150 E(ELEC)=33.644 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=6.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1760.996 E(kin)=6557.891 temperature=500.809 | | Etotal =-8318.887 grad(E)=34.378 E(BOND)=2044.600 E(ANGL)=1566.827 | | E(DIHE)=1027.085 E(IMPR)=139.176 E(VDW )=757.747 E(ELEC)=-13900.825 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=41.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=457.261 E(kin)=49.566 temperature=3.785 | | Etotal =452.253 grad(E)=0.696 E(BOND)=69.196 E(ANGL)=42.437 | | E(DIHE)=75.617 E(IMPR)=9.715 E(VDW )=101.214 E(ELEC)=322.481 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2112.167 E(kin)=6520.805 temperature=497.977 | | Etotal =-8632.972 grad(E)=33.962 E(BOND)=1986.737 E(ANGL)=1582.940 | | E(DIHE)=972.131 E(IMPR)=142.755 E(VDW )=558.821 E(ELEC)=-13924.043 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=46.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.448 E(kin)=6536.284 temperature=499.159 | | Etotal =-8683.731 grad(E)=34.044 E(BOND)=1997.147 E(ANGL)=1525.018 | | E(DIHE)=968.004 E(IMPR)=138.278 E(VDW )=598.639 E(ELEC)=-13958.263 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=43.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.836 E(kin)=39.970 temperature=3.052 | | Etotal =70.340 grad(E)=0.232 E(BOND)=29.025 E(ANGL)=26.703 | | E(DIHE)=10.469 E(IMPR)=5.462 E(VDW )=47.697 E(ELEC)=88.111 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=4.483 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1781.335 E(kin)=6556.754 temperature=500.722 | | Etotal =-8338.089 grad(E)=34.360 E(BOND)=2042.103 E(ANGL)=1564.627 | | E(DIHE)=1023.975 E(IMPR)=139.129 E(VDW )=749.373 E(ELEC)=-13903.848 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=41.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=453.575 E(kin)=49.345 temperature=3.768 | | Etotal =447.957 grad(E)=0.684 E(BOND)=68.503 E(ANGL)=42.788 | | E(DIHE)=74.812 E(IMPR)=9.541 E(VDW )=105.296 E(ELEC)=314.792 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2126.892 E(kin)=6496.552 temperature=496.125 | | Etotal =-8623.445 grad(E)=34.402 E(BOND)=2063.605 E(ANGL)=1550.870 | | E(DIHE)=951.576 E(IMPR)=146.879 E(VDW )=666.068 E(ELEC)=-14060.031 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=53.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.564 E(kin)=6548.984 temperature=500.129 | | Etotal =-8672.548 grad(E)=34.052 E(BOND)=2007.398 E(ANGL)=1527.857 | | E(DIHE)=962.130 E(IMPR)=151.450 E(VDW )=625.365 E(ELEC)=-13992.088 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=41.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.661 E(kin)=43.032 temperature=3.286 | | Etotal =53.246 grad(E)=0.221 E(BOND)=35.298 E(ANGL)=20.818 | | E(DIHE)=8.914 E(IMPR)=9.659 E(VDW )=40.327 E(ELEC)=46.142 | | E(HARM)=0.000 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1798.447 E(kin)=6556.366 temperature=500.693 | | Etotal =-8354.812 grad(E)=34.345 E(BOND)=2040.368 E(ANGL)=1562.788 | | E(DIHE)=1020.883 E(IMPR)=139.745 E(VDW )=743.172 E(ELEC)=-13908.260 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=41.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=448.417 E(kin)=49.077 temperature=3.748 | | Etotal =442.817 grad(E)=0.671 E(BOND)=67.658 E(ANGL)=42.722 | | E(DIHE)=74.180 E(IMPR)=9.917 E(VDW )=106.511 E(ELEC)=307.596 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=8.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2218.044 E(kin)=6470.609 temperature=494.143 | | Etotal =-8688.653 grad(E)=34.118 E(BOND)=2011.611 E(ANGL)=1552.979 | | E(DIHE)=981.872 E(IMPR)=147.900 E(VDW )=676.249 E(ELEC)=-14095.850 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=31.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.320 E(kin)=6557.634 temperature=500.789 | | Etotal =-8723.954 grad(E)=34.013 E(BOND)=1998.523 E(ANGL)=1515.254 | | E(DIHE)=961.547 E(IMPR)=137.305 E(VDW )=682.905 E(ELEC)=-14066.461 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=42.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.526 E(kin)=35.808 temperature=2.735 | | Etotal =51.127 grad(E)=0.177 E(BOND)=28.878 E(ANGL)=24.795 | | E(DIHE)=6.246 E(IMPR)=4.808 E(VDW )=20.787 E(ELEC)=36.378 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=10.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1815.964 E(kin)=6556.426 temperature=500.697 | | Etotal =-8372.391 grad(E)=34.329 E(BOND)=2038.375 E(ANGL)=1560.525 | | E(DIHE)=1018.057 E(IMPR)=139.629 E(VDW )=740.302 E(ELEC)=-13915.793 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=41.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=444.660 E(kin)=48.529 temperature=3.706 | | Etotal =439.379 grad(E)=0.660 E(BOND)=66.923 E(ANGL)=43.244 | | E(DIHE)=73.499 E(IMPR)=9.749 E(VDW )=104.831 E(ELEC)=302.172 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=8.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2201.791 E(kin)=6556.082 temperature=500.671 | | Etotal =-8757.873 grad(E)=34.191 E(BOND)=2037.104 E(ANGL)=1519.718 | | E(DIHE)=981.494 E(IMPR)=145.275 E(VDW )=702.785 E(ELEC)=-14191.066 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=39.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2186.535 E(kin)=6547.594 temperature=500.023 | | Etotal =-8734.129 grad(E)=34.088 E(BOND)=2002.804 E(ANGL)=1530.881 | | E(DIHE)=971.761 E(IMPR)=144.850 E(VDW )=663.523 E(ELEC)=-14094.777 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=42.921 | | 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)=14.795 E(kin)=26.700 temperature=2.039 | | Etotal =30.289 grad(E)=0.255 E(BOND)=28.769 E(ANGL)=31.778 | | E(DIHE)=10.175 E(IMPR)=2.125 E(VDW )=15.781 E(ELEC)=39.952 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=5.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1832.809 E(kin)=6556.025 temperature=500.666 | | Etotal =-8388.833 grad(E)=34.318 E(BOND)=2036.758 E(ANGL)=1559.177 | | E(DIHE)=1015.953 E(IMPR)=139.866 E(VDW )=736.812 E(ELEC)=-13923.929 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=41.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=441.252 E(kin)=47.789 temperature=3.650 | | Etotal =435.888 grad(E)=0.649 E(BOND)=66.088 E(ANGL)=43.232 | | E(DIHE)=72.486 E(IMPR)=9.597 E(VDW )=103.717 E(ELEC)=297.692 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=8.693 | | 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 471524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2150.000 E(kin)=6605.768 temperature=504.465 | | Etotal =-8755.768 grad(E)=33.985 E(BOND)=2030.664 E(ANGL)=1528.736 | | E(DIHE)=957.260 E(IMPR)=141.370 E(VDW )=511.928 E(ELEC)=-13971.706 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=41.929 | | 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)=-2149.209 E(kin)=6542.135 temperature=499.606 | | Etotal =-8691.344 grad(E)=34.117 E(BOND)=2003.603 E(ANGL)=1542.319 | | E(DIHE)=970.906 E(IMPR)=139.503 E(VDW )=583.104 E(ELEC)=-13972.601 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=35.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.415 E(kin)=45.702 temperature=3.490 | | Etotal =61.003 grad(E)=0.242 E(BOND)=33.784 E(ANGL)=23.964 | | E(DIHE)=8.625 E(IMPR)=4.805 E(VDW )=53.990 E(ELEC)=96.446 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1846.565 E(kin)=6555.421 temperature=500.620 | | Etotal =-8401.986 grad(E)=34.309 E(BOND)=2035.317 E(ANGL)=1558.444 | | E(DIHE)=1013.994 E(IMPR)=139.850 E(VDW )=730.129 E(ELEC)=-13926.045 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=41.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=436.471 E(kin)=47.784 temperature=3.649 | | Etotal =430.935 grad(E)=0.638 E(BOND)=65.369 E(ANGL)=42.715 | | E(DIHE)=71.508 E(IMPR)=9.440 E(VDW )=106.765 E(ELEC)=292.011 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=8.698 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2113.501 E(kin)=6561.918 temperature=501.116 | | Etotal =-8675.419 grad(E)=34.219 E(BOND)=1997.072 E(ANGL)=1570.869 | | E(DIHE)=977.079 E(IMPR)=131.292 E(VDW )=534.290 E(ELEC)=-13933.638 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=42.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.797 E(kin)=6542.857 temperature=499.661 | | Etotal =-8677.654 grad(E)=34.148 E(BOND)=1998.721 E(ANGL)=1538.338 | | E(DIHE)=968.219 E(IMPR)=132.574 E(VDW )=590.200 E(ELEC)=-13955.241 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=44.741 | | 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)=28.789 E(kin)=30.402 temperature=2.322 | | Etotal =39.454 grad(E)=0.211 E(BOND)=25.390 E(ANGL)=26.829 | | E(DIHE)=12.735 E(IMPR)=5.153 E(VDW )=50.357 E(ELEC)=31.604 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=2.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1858.575 E(kin)=6554.897 temperature=500.580 | | Etotal =-8413.472 grad(E)=34.302 E(BOND)=2033.792 E(ANGL)=1557.607 | | E(DIHE)=1012.087 E(IMPR)=139.547 E(VDW )=724.299 E(ELEC)=-13927.262 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=41.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=431.186 E(kin)=47.254 temperature=3.609 | | Etotal =425.519 grad(E)=0.627 E(BOND)=64.617 E(ANGL)=42.364 | | E(DIHE)=70.646 E(IMPR)=9.414 E(VDW )=108.680 E(ELEC)=285.995 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=8.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2143.945 E(kin)=6538.954 temperature=499.363 | | Etotal =-8682.900 grad(E)=34.388 E(BOND)=2062.710 E(ANGL)=1551.244 | | E(DIHE)=963.456 E(IMPR)=138.888 E(VDW )=665.799 E(ELEC)=-14119.855 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=50.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.800 E(kin)=6550.384 temperature=500.236 | | Etotal =-8689.184 grad(E)=34.142 E(BOND)=2005.333 E(ANGL)=1552.259 | | E(DIHE)=969.925 E(IMPR)=135.089 E(VDW )=605.694 E(ELEC)=-14008.493 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=46.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.044 E(kin)=31.100 temperature=2.375 | | Etotal =33.916 grad(E)=0.327 E(BOND)=25.195 E(ANGL)=36.340 | | E(DIHE)=5.847 E(IMPR)=5.563 E(VDW )=54.821 E(ELEC)=48.796 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=8.098 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1869.784 E(kin)=6554.717 temperature=500.567 | | Etotal =-8424.500 grad(E)=34.296 E(BOND)=2032.653 E(ANGL)=1557.393 | | E(DIHE)=1010.401 E(IMPR)=139.369 E(VDW )=719.555 E(ELEC)=-13930.511 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=41.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=426.034 E(kin)=46.724 temperature=3.568 | | Etotal =420.463 grad(E)=0.619 E(BOND)=63.756 E(ANGL)=42.152 | | E(DIHE)=69.719 E(IMPR)=9.331 E(VDW )=109.541 E(ELEC)=280.838 | | E(HARM)=0.000 E(CDIH)=2.664 E(NCS )=0.000 E(NOE )=8.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2012.063 E(kin)=6555.802 temperature=500.649 | | Etotal =-8567.864 grad(E)=34.114 E(BOND)=2002.415 E(ANGL)=1579.393 | | E(DIHE)=967.682 E(IMPR)=133.806 E(VDW )=679.802 E(ELEC)=-13979.241 | | E(HARM)=0.000 E(CDIH)=1.619 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2135.635 E(kin)=6530.335 temperature=498.705 | | Etotal =-8665.970 grad(E)=34.141 E(BOND)=2003.631 E(ANGL)=1551.391 | | E(DIHE)=969.139 E(IMPR)=141.313 E(VDW )=652.333 E(ELEC)=-14034.366 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=46.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.324 E(kin)=51.130 temperature=3.905 | | Etotal =88.433 grad(E)=0.397 E(BOND)=29.235 E(ANGL)=39.552 | | E(DIHE)=6.010 E(IMPR)=6.916 E(VDW )=33.772 E(ELEC)=59.517 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=4.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1880.009 E(kin)=6553.779 temperature=500.495 | | Etotal =-8433.788 grad(E)=34.290 E(BOND)=2031.537 E(ANGL)=1557.162 | | E(DIHE)=1008.814 E(IMPR)=139.443 E(VDW )=716.969 E(ELEC)=-13934.505 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=41.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=421.044 E(kin)=47.135 temperature=3.600 | | Etotal =415.267 grad(E)=0.612 E(BOND)=63.028 E(ANGL)=42.071 | | E(DIHE)=68.835 E(IMPR)=9.258 E(VDW )=108.392 E(ELEC)=276.354 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=8.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2145.901 E(kin)=6551.141 temperature=500.294 | | Etotal =-8697.042 grad(E)=34.190 E(BOND)=2018.646 E(ANGL)=1555.181 | | E(DIHE)=973.243 E(IMPR)=140.872 E(VDW )=538.649 E(ELEC)=-13986.922 | | E(HARM)=0.000 E(CDIH)=15.077 E(NCS )=0.000 E(NOE )=48.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2086.324 E(kin)=6564.658 temperature=501.326 | | Etotal =-8650.981 grad(E)=34.161 E(BOND)=2003.039 E(ANGL)=1563.106 | | E(DIHE)=975.735 E(IMPR)=144.033 E(VDW )=589.648 E(ELEC)=-13974.280 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=42.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.145 E(kin)=35.903 temperature=2.742 | | Etotal =43.584 grad(E)=0.304 E(BOND)=26.841 E(ANGL)=28.676 | | E(DIHE)=9.234 E(IMPR)=4.313 E(VDW )=29.227 E(ELEC)=33.996 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=4.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1887.650 E(kin)=6554.182 temperature=500.526 | | Etotal =-8441.832 grad(E)=34.285 E(BOND)=2030.482 E(ANGL)=1557.382 | | E(DIHE)=1007.588 E(IMPR)=139.613 E(VDW )=712.254 E(ELEC)=-13935.978 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=41.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=415.052 E(kin)=46.812 temperature=3.575 | | Etotal =409.649 grad(E)=0.604 E(BOND)=62.298 E(ANGL)=41.667 | | E(DIHE)=67.859 E(IMPR)=9.164 E(VDW )=109.194 E(ELEC)=271.371 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2299.871 E(kin)=6562.635 temperature=501.171 | | Etotal =-8862.506 grad(E)=34.215 E(BOND)=1973.296 E(ANGL)=1594.036 | | E(DIHE)=951.497 E(IMPR)=138.091 E(VDW )=705.565 E(ELEC)=-14273.730 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=45.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.401 E(kin)=6566.800 temperature=501.489 | | Etotal =-8795.201 grad(E)=34.055 E(BOND)=1991.654 E(ANGL)=1556.491 | | E(DIHE)=969.478 E(IMPR)=145.248 E(VDW )=631.583 E(ELEC)=-14134.490 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=40.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.702 E(kin)=33.002 temperature=2.520 | | Etotal =61.413 grad(E)=0.305 E(BOND)=30.510 E(ANGL)=22.422 | | E(DIHE)=8.735 E(IMPR)=3.238 E(VDW )=62.171 E(ELEC)=107.315 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1899.820 E(kin)=6554.633 temperature=500.560 | | Etotal =-8454.452 grad(E)=34.277 E(BOND)=2029.095 E(ANGL)=1557.350 | | E(DIHE)=1006.227 E(IMPR)=139.815 E(VDW )=709.373 E(ELEC)=-13943.068 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=41.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=412.570 E(kin)=46.449 temperature=3.547 | | Etotal =407.743 grad(E)=0.598 E(BOND)=61.868 E(ANGL)=41.135 | | E(DIHE)=67.031 E(IMPR)=9.080 E(VDW )=108.903 E(ELEC)=269.779 | | E(HARM)=0.000 E(CDIH)=2.670 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 484089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2166.176 E(kin)=6545.963 temperature=499.898 | | Etotal =-8712.139 grad(E)=34.283 E(BOND)=1987.691 E(ANGL)=1592.055 | | E(DIHE)=976.008 E(IMPR)=144.714 E(VDW )=719.135 E(ELEC)=-14167.926 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=30.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2235.858 E(kin)=6530.681 temperature=498.731 | | Etotal =-8766.538 grad(E)=34.036 E(BOND)=1993.469 E(ANGL)=1566.788 | | E(DIHE)=971.820 E(IMPR)=133.983 E(VDW )=712.220 E(ELEC)=-14187.402 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=37.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.293 E(kin)=30.560 temperature=2.334 | | Etotal =62.432 grad(E)=0.243 E(BOND)=26.845 E(ANGL)=29.323 | | E(DIHE)=8.384 E(IMPR)=5.043 E(VDW )=33.395 E(ELEC)=29.594 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1911.407 E(kin)=6553.807 temperature=500.497 | | Etotal =-8465.214 grad(E)=34.269 E(BOND)=2027.866 E(ANGL)=1557.676 | | E(DIHE)=1005.041 E(IMPR)=139.613 E(VDW )=709.471 E(ELEC)=-13951.493 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=41.742 | | 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 1450 steps ----------------------- | E(kin)+E(total)=410.143 E(kin)=46.200 temperature=3.528 | | Etotal =404.844 grad(E)=0.591 E(BOND)=61.341 E(ANGL)=40.821 | | E(DIHE)=66.182 E(IMPR)=9.034 E(VDW )=107.189 E(ELEC)=268.865 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=8.221 | | 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 484529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2253.204 E(kin)=6586.587 temperature=503.000 | | Etotal =-8839.791 grad(E)=33.513 E(BOND)=1944.911 E(ANGL)=1501.867 | | E(DIHE)=964.621 E(IMPR)=126.099 E(VDW )=600.673 E(ELEC)=-14034.923 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=55.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2253.569 E(kin)=6557.250 temperature=500.760 | | Etotal =-8810.819 grad(E)=33.991 E(BOND)=1988.812 E(ANGL)=1563.360 | | E(DIHE)=965.916 E(IMPR)=141.226 E(VDW )=648.446 E(ELEC)=-14161.957 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=40.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.276 E(kin)=37.629 temperature=2.874 | | Etotal =46.185 grad(E)=0.252 E(BOND)=23.406 E(ANGL)=39.336 | | E(DIHE)=4.294 E(IMPR)=6.340 E(VDW )=35.450 E(ELEC)=50.956 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=8.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1922.813 E(kin)=6553.921 temperature=500.506 | | Etotal =-8476.734 grad(E)=34.259 E(BOND)=2026.565 E(ANGL)=1557.865 | | E(DIHE)=1003.737 E(IMPR)=139.667 E(VDW )=707.437 E(ELEC)=-13958.509 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=41.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=407.973 E(kin)=45.944 temperature=3.509 | | Etotal =402.933 grad(E)=0.585 E(BOND)=60.866 E(ANGL)=40.785 | | E(DIHE)=65.452 E(IMPR)=8.962 E(VDW )=106.153 E(ELEC)=267.194 | | E(HARM)=0.000 E(CDIH)=2.636 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 | ------------------------------------------------------------------------------- NBONDS: found 484465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2169.500 E(kin)=6524.020 temperature=498.222 | | Etotal =-8693.520 grad(E)=33.861 E(BOND)=1997.997 E(ANGL)=1519.398 | | E(DIHE)=987.456 E(IMPR)=140.394 E(VDW )=586.271 E(ELEC)=-13971.323 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=39.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.652 E(kin)=6535.762 temperature=499.119 | | Etotal =-8723.415 grad(E)=34.006 E(BOND)=1991.971 E(ANGL)=1555.338 | | E(DIHE)=970.699 E(IMPR)=136.481 E(VDW )=563.474 E(ELEC)=-13989.424 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=43.279 | | 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)=31.368 E(kin)=31.598 temperature=2.413 | | Etotal =38.199 grad(E)=0.264 E(BOND)=18.422 E(ANGL)=33.663 | | E(DIHE)=8.859 E(IMPR)=6.004 E(VDW )=26.257 E(ELEC)=43.944 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=4.893 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1931.356 E(kin)=6553.336 temperature=500.461 | | Etotal =-8484.691 grad(E)=34.251 E(BOND)=2025.449 E(ANGL)=1557.784 | | E(DIHE)=1002.671 E(IMPR)=139.564 E(VDW )=702.793 E(ELEC)=-13959.506 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=41.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=404.097 E(kin)=45.665 temperature=3.487 | | Etotal =398.829 grad(E)=0.579 E(BOND)=60.279 E(ANGL)=40.578 | | E(DIHE)=64.672 E(IMPR)=8.899 E(VDW )=107.583 E(ELEC)=263.025 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2251.202 E(kin)=6558.166 temperature=500.830 | | Etotal =-8809.368 grad(E)=33.771 E(BOND)=1945.011 E(ANGL)=1577.047 | | E(DIHE)=979.606 E(IMPR)=153.816 E(VDW )=574.742 E(ELEC)=-14071.954 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=31.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.825 E(kin)=6558.589 temperature=500.862 | | Etotal =-8755.414 grad(E)=34.012 E(BOND)=1995.317 E(ANGL)=1539.945 | | E(DIHE)=987.212 E(IMPR)=138.234 E(VDW )=595.701 E(ELEC)=-14051.437 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=35.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.880 E(kin)=41.354 temperature=3.158 | | Etotal =61.914 grad(E)=0.272 E(BOND)=29.809 E(ANGL)=39.988 | | E(DIHE)=5.341 E(IMPR)=6.104 E(VDW )=33.395 E(ELEC)=40.591 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=4.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1939.652 E(kin)=6553.500 temperature=500.474 | | Etotal =-8493.152 grad(E)=34.244 E(BOND)=2024.507 E(ANGL)=1557.226 | | E(DIHE)=1002.188 E(IMPR)=139.523 E(VDW )=699.446 E(ELEC)=-13962.379 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=41.555 | | 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 1600 steps ----------------------- | E(kin)+E(total)=400.495 E(kin)=45.545 temperature=3.478 | | Etotal =395.515 grad(E)=0.573 E(BOND)=59.793 E(ANGL)=40.678 | | E(DIHE)=63.717 E(IMPR)=8.828 E(VDW )=107.678 E(ELEC)=259.475 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=8.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2213.431 E(kin)=6584.054 temperature=502.807 | | Etotal =-8797.485 grad(E)=33.757 E(BOND)=1986.484 E(ANGL)=1516.377 | | E(DIHE)=968.736 E(IMPR)=133.058 E(VDW )=591.768 E(ELEC)=-14041.002 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=43.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2228.342 E(kin)=6543.646 temperature=499.721 | | Etotal =-8771.989 grad(E)=33.957 E(BOND)=1995.330 E(ANGL)=1551.410 | | E(DIHE)=959.737 E(IMPR)=141.904 E(VDW )=644.181 E(ELEC)=-14110.070 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=42.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.223 E(kin)=32.955 temperature=2.517 | | Etotal =41.114 grad(E)=0.220 E(BOND)=31.037 E(ANGL)=25.196 | | E(DIHE)=7.265 E(IMPR)=5.268 E(VDW )=25.150 E(ELEC)=35.583 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=4.608 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1948.400 E(kin)=6553.201 temperature=500.451 | | Etotal =-8501.601 grad(E)=34.235 E(BOND)=2023.623 E(ANGL)=1557.050 | | E(DIHE)=1000.902 E(IMPR)=139.595 E(VDW )=697.771 E(ELEC)=-13966.854 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=41.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=397.503 E(kin)=45.247 temperature=3.455 | | Etotal =392.463 grad(E)=0.568 E(BOND)=59.339 E(ANGL)=40.309 | | E(DIHE)=63.177 E(IMPR)=8.751 E(VDW )=106.546 E(ELEC)=256.839 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2201.121 E(kin)=6557.788 temperature=500.801 | | Etotal =-8758.909 grad(E)=33.714 E(BOND)=1995.860 E(ANGL)=1537.936 | | E(DIHE)=962.161 E(IMPR)=138.687 E(VDW )=671.116 E(ELEC)=-14105.160 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=35.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.043 E(kin)=6544.506 temperature=499.787 | | Etotal =-8784.548 grad(E)=33.947 E(BOND)=1984.454 E(ANGL)=1527.137 | | E(DIHE)=964.833 E(IMPR)=139.841 E(VDW )=553.836 E(ELEC)=-13997.688 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=39.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.699 E(kin)=33.377 temperature=2.549 | | Etotal =39.428 grad(E)=0.242 E(BOND)=24.716 E(ANGL)=25.708 | | E(DIHE)=7.762 E(IMPR)=3.396 E(VDW )=43.576 E(ELEC)=34.533 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=3.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1956.978 E(kin)=6552.945 temperature=500.431 | | Etotal =-8509.923 grad(E)=34.227 E(BOND)=2022.471 E(ANGL)=1556.170 | | E(DIHE)=999.841 E(IMPR)=139.602 E(VDW )=693.538 E(ELEC)=-13967.761 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=41.509 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=394.718 E(kin)=44.966 temperature=3.434 | | Etotal =389.652 grad(E)=0.563 E(BOND)=58.985 E(ANGL)=40.274 | | E(DIHE)=62.553 E(IMPR)=8.641 E(VDW )=108.007 E(ELEC)=253.157 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=7.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2269.510 E(kin)=6590.453 temperature=503.296 | | Etotal =-8859.963 grad(E)=33.582 E(BOND)=1913.971 E(ANGL)=1555.408 | | E(DIHE)=954.737 E(IMPR)=154.292 E(VDW )=677.977 E(ELEC)=-14156.780 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=37.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.867 E(kin)=6557.036 temperature=500.744 | | Etotal =-8774.902 grad(E)=33.984 E(BOND)=1993.024 E(ANGL)=1535.710 | | E(DIHE)=970.092 E(IMPR)=141.484 E(VDW )=712.405 E(ELEC)=-14171.248 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=39.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.628 E(kin)=25.300 temperature=1.932 | | Etotal =42.826 grad(E)=0.215 E(BOND)=29.460 E(ANGL)=20.522 | | E(DIHE)=8.264 E(IMPR)=3.875 E(VDW )=20.392 E(ELEC)=24.098 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=9.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1964.432 E(kin)=6553.062 temperature=500.440 | | Etotal =-8517.494 grad(E)=34.220 E(BOND)=2021.630 E(ANGL)=1555.585 | | E(DIHE)=998.991 E(IMPR)=139.656 E(VDW )=694.077 E(ELEC)=-13973.575 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=41.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=391.493 E(kin)=44.530 temperature=3.401 | | Etotal =386.642 grad(E)=0.558 E(BOND)=58.555 E(ANGL)=39.991 | | E(DIHE)=61.868 E(IMPR)=8.548 E(VDW )=106.555 E(ELEC)=251.840 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=8.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2242.585 E(kin)=6542.411 temperature=499.627 | | Etotal =-8784.996 grad(E)=33.733 E(BOND)=1969.157 E(ANGL)=1455.636 | | E(DIHE)=943.619 E(IMPR)=126.766 E(VDW )=513.231 E(ELEC)=-13855.878 | | E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=54.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2261.412 E(kin)=6542.781 temperature=499.655 | | Etotal =-8804.193 grad(E)=33.947 E(BOND)=1975.913 E(ANGL)=1515.763 | | E(DIHE)=951.984 E(IMPR)=140.392 E(VDW )=594.172 E(ELEC)=-14033.820 | | E(HARM)=0.000 E(CDIH)=5.044 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.140 E(kin)=39.056 temperature=2.983 | | Etotal =47.401 grad(E)=0.244 E(BOND)=31.576 E(ANGL)=30.206 | | E(DIHE)=6.100 E(IMPR)=9.076 E(VDW )=37.506 E(ELEC)=73.409 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=5.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1972.681 E(kin)=6552.777 temperature=500.418 | | Etotal =-8525.458 grad(E)=34.212 E(BOND)=2020.360 E(ANGL)=1554.479 | | E(DIHE)=997.685 E(IMPR)=139.676 E(VDW )=691.302 E(ELEC)=-13975.249 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=41.581 | | 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 1800 steps ----------------------- | E(kin)+E(total)=389.122 E(kin)=44.420 temperature=3.392 | | Etotal =384.215 grad(E)=0.553 E(BOND)=58.461 E(ANGL)=40.287 | | E(DIHE)=61.498 E(IMPR)=8.564 E(VDW )=106.523 E(ELEC)=248.816 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=8.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2335.958 E(kin)=6547.554 temperature=500.020 | | Etotal =-8883.512 grad(E)=33.474 E(BOND)=1947.683 E(ANGL)=1504.268 | | E(DIHE)=961.097 E(IMPR)=145.771 E(VDW )=547.762 E(ELEC)=-14034.926 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=43.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2235.017 E(kin)=6559.071 temperature=500.899 | | Etotal =-8794.088 grad(E)=34.003 E(BOND)=1984.318 E(ANGL)=1533.523 | | E(DIHE)=945.895 E(IMPR)=138.601 E(VDW )=587.431 E(ELEC)=-14029.390 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=41.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.534 E(kin)=36.491 temperature=2.787 | | Etotal =66.431 grad(E)=0.229 E(BOND)=27.894 E(ANGL)=26.323 | | E(DIHE)=6.431 E(IMPR)=6.046 E(VDW )=41.864 E(ELEC)=83.877 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=9.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1979.771 E(kin)=6552.947 temperature=500.431 | | Etotal =-8532.718 grad(E)=34.206 E(BOND)=2019.386 E(ANGL)=1553.913 | | E(DIHE)=996.285 E(IMPR)=139.647 E(VDW )=688.495 E(ELEC)=-13976.712 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=41.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=386.257 E(kin)=44.236 temperature=3.378 | | Etotal =381.639 grad(E)=0.548 E(BOND)=58.142 E(ANGL)=40.118 | | E(DIHE)=61.249 E(IMPR)=8.508 E(VDW )=106.638 E(ELEC)=245.974 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2187.373 E(kin)=6541.441 temperature=499.553 | | Etotal =-8728.814 grad(E)=34.002 E(BOND)=2031.828 E(ANGL)=1476.709 | | E(DIHE)=972.232 E(IMPR)=140.498 E(VDW )=526.880 E(ELEC)=-13926.051 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=47.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.105 E(kin)=6529.507 temperature=498.641 | | Etotal =-8760.612 grad(E)=33.983 E(BOND)=1986.828 E(ANGL)=1528.403 | | E(DIHE)=975.557 E(IMPR)=145.394 E(VDW )=561.309 E(ELEC)=-13999.846 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=36.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.240 E(kin)=27.921 temperature=2.132 | | Etotal =35.243 grad(E)=0.227 E(BOND)=30.681 E(ANGL)=27.907 | | E(DIHE)=8.324 E(IMPR)=5.906 E(VDW )=24.649 E(ELEC)=40.733 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=4.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1986.385 E(kin)=6552.330 temperature=500.384 | | Etotal =-8538.715 grad(E)=34.201 E(BOND)=2018.529 E(ANGL)=1553.242 | | E(DIHE)=995.740 E(IMPR)=139.799 E(VDW )=685.148 E(ELEC)=-13977.321 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=41.445 | | 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 1900 steps ----------------------- | E(kin)+E(total)=383.311 E(kin)=44.044 temperature=3.364 | | Etotal =378.390 grad(E)=0.543 E(BOND)=57.822 E(ANGL)=40.053 | | E(DIHE)=60.544 E(IMPR)=8.499 E(VDW )=107.251 E(ELEC)=242.834 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=8.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2252.208 E(kin)=6548.843 temperature=500.118 | | Etotal =-8801.051 grad(E)=33.826 E(BOND)=1996.283 E(ANGL)=1531.276 | | E(DIHE)=963.276 E(IMPR)=128.953 E(VDW )=539.447 E(ELEC)=-13994.242 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=30.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2273.336 E(kin)=6555.365 temperature=500.616 | | Etotal =-8828.701 grad(E)=33.939 E(BOND)=1980.060 E(ANGL)=1518.780 | | E(DIHE)=964.078 E(IMPR)=139.114 E(VDW )=572.318 E(ELEC)=-14052.047 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=43.863 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.892 E(kin)=49.115 temperature=3.751 | | Etotal =48.233 grad(E)=0.242 E(BOND)=28.083 E(ANGL)=27.765 | | E(DIHE)=7.440 E(IMPR)=6.245 E(VDW )=27.642 E(ELEC)=52.769 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=7.893 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1993.743 E(kin)=6552.408 temperature=500.390 | | Etotal =-8546.151 grad(E)=34.194 E(BOND)=2017.542 E(ANGL)=1552.358 | | E(DIHE)=994.928 E(IMPR)=139.781 E(VDW )=682.255 E(ELEC)=-13979.237 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=41.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=381.120 E(kin)=44.184 temperature=3.374 | | Etotal =376.389 grad(E)=0.539 E(BOND)=57.575 E(ANGL)=40.157 | | E(DIHE)=59.983 E(IMPR)=8.450 E(VDW )=107.450 E(ELEC)=240.140 | | E(HARM)=0.000 E(CDIH)=2.598 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 485777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2208.598 E(kin)=6546.516 temperature=499.940 | | Etotal =-8755.113 grad(E)=33.979 E(BOND)=2034.403 E(ANGL)=1523.174 | | E(DIHE)=958.806 E(IMPR)=138.079 E(VDW )=562.967 E(ELEC)=-14017.887 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=38.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.464 E(kin)=6542.303 temperature=499.619 | | Etotal =-8759.767 grad(E)=33.996 E(BOND)=1982.821 E(ANGL)=1525.038 | | E(DIHE)=956.746 E(IMPR)=136.316 E(VDW )=523.914 E(ELEC)=-13934.383 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=45.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.674 E(kin)=30.095 temperature=2.298 | | Etotal =31.099 grad(E)=0.252 E(BOND)=33.701 E(ANGL)=32.224 | | E(DIHE)=3.879 E(IMPR)=2.878 E(VDW )=20.316 E(ELEC)=33.901 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1999.336 E(kin)=6552.155 temperature=500.371 | | Etotal =-8551.491 grad(E)=34.189 E(BOND)=2016.674 E(ANGL)=1551.675 | | E(DIHE)=993.973 E(IMPR)=139.694 E(VDW )=678.296 E(ELEC)=-13978.115 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=41.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=377.951 E(kin)=43.916 temperature=3.354 | | Etotal =373.180 grad(E)=0.535 E(BOND)=57.357 E(ANGL)=40.205 | | E(DIHE)=59.531 E(IMPR)=8.373 E(VDW )=108.988 E(ELEC)=237.283 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=8.004 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4393 SELRPN: 0 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.01769 0.02905 0.00613 ang. mom. [amu A/ps] : -92196.02876 -42734.05390-174931.25961 kin. ener. [Kcal/mol] : 0.31348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 9166 exclusions, 2702 interactions(1-4) and 6464 GB exclusions NBONDS: found 486087 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)=-1438.650 E(kin)=6616.398 temperature=505.277 | | Etotal =-8055.048 grad(E)=33.581 E(BOND)=2004.452 E(ANGL)=1558.754 | | E(DIHE)=1598.011 E(IMPR)=193.310 E(VDW )=562.967 E(ELEC)=-14017.887 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=38.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1621.246 E(kin)=6595.125 temperature=503.652 | | Etotal =-8216.371 grad(E)=34.224 E(BOND)=2027.197 E(ANGL)=1558.705 | | E(DIHE)=1520.575 E(IMPR)=166.947 E(VDW )=541.728 E(ELEC)=-14069.582 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=36.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1537.074 E(kin)=6571.048 temperature=501.814 | | Etotal =-8108.122 grad(E)=34.543 E(BOND)=2001.164 E(ANGL)=1578.136 | | E(DIHE)=1536.529 E(IMPR)=180.774 E(VDW )=575.896 E(ELEC)=-14029.941 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=44.853 | | 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)=53.445 E(kin)=49.479 temperature=3.779 | | Etotal =70.005 grad(E)=0.511 E(BOND)=33.383 E(ANGL)=41.739 | | E(DIHE)=21.045 E(IMPR)=8.616 E(VDW )=25.330 E(ELEC)=30.237 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=7.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1633.887 E(kin)=6579.682 temperature=502.473 | | Etotal =-8213.569 grad(E)=34.323 E(BOND)=1982.937 E(ANGL)=1606.966 | | E(DIHE)=1510.719 E(IMPR)=160.425 E(VDW )=551.277 E(ELEC)=-14066.974 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=37.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1627.401 E(kin)=6549.193 temperature=500.145 | | Etotal =-8176.594 grad(E)=34.380 E(BOND)=1988.946 E(ANGL)=1571.038 | | E(DIHE)=1535.339 E(IMPR)=161.276 E(VDW )=578.154 E(ELEC)=-14062.545 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=46.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.085 E(kin)=47.913 temperature=3.659 | | Etotal =50.416 grad(E)=0.367 E(BOND)=29.717 E(ANGL)=31.870 | | E(DIHE)=11.277 E(IMPR)=4.975 E(VDW )=20.638 E(ELEC)=38.078 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=5.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1582.237 E(kin)=6560.121 temperature=500.979 | | Etotal =-8142.358 grad(E)=34.462 E(BOND)=1995.055 E(ANGL)=1574.587 | | E(DIHE)=1535.934 E(IMPR)=171.025 E(VDW )=577.025 E(ELEC)=-14046.243 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=45.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=60.747 E(kin)=49.913 temperature=3.812 | | Etotal =69.953 grad(E)=0.452 E(BOND)=32.188 E(ANGL)=37.303 | | E(DIHE)=16.893 E(IMPR)=12.023 E(VDW )=23.131 E(ELEC)=38.051 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=6.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1577.462 E(kin)=6541.302 temperature=499.542 | | Etotal =-8118.764 grad(E)=34.822 E(BOND)=1983.592 E(ANGL)=1587.523 | | E(DIHE)=1496.220 E(IMPR)=140.521 E(VDW )=588.684 E(ELEC)=-13977.866 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=56.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1635.324 E(kin)=6540.114 temperature=499.451 | | Etotal =-8175.437 grad(E)=34.434 E(BOND)=1991.948 E(ANGL)=1568.410 | | E(DIHE)=1503.385 E(IMPR)=155.261 E(VDW )=569.599 E(ELEC)=-14011.767 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=43.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.074 E(kin)=39.415 temperature=3.010 | | Etotal =63.481 grad(E)=0.228 E(BOND)=31.452 E(ANGL)=26.390 | | E(DIHE)=6.252 E(IMPR)=10.519 E(VDW )=17.522 E(ELEC)=57.677 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=5.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1599.933 E(kin)=6553.452 temperature=500.470 | | Etotal =-8153.384 grad(E)=34.453 E(BOND)=1994.019 E(ANGL)=1572.528 | | E(DIHE)=1525.084 E(IMPR)=165.770 E(VDW )=574.550 E(ELEC)=-14034.751 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=44.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=62.363 E(kin)=47.620 temperature=3.637 | | Etotal =69.632 grad(E)=0.392 E(BOND)=31.978 E(ANGL)=34.181 | | E(DIHE)=20.946 E(IMPR)=13.728 E(VDW )=21.710 E(ELEC)=48.356 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1573.590 E(kin)=6584.975 temperature=502.877 | | Etotal =-8158.565 grad(E)=34.286 E(BOND)=1973.301 E(ANGL)=1577.295 | | E(DIHE)=1518.853 E(IMPR)=164.508 E(VDW )=579.192 E(ELEC)=-14017.388 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=42.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1593.461 E(kin)=6547.514 temperature=500.017 | | Etotal =-8140.975 grad(E)=34.529 E(BOND)=2003.938 E(ANGL)=1551.620 | | E(DIHE)=1513.002 E(IMPR)=153.130 E(VDW )=575.499 E(ELEC)=-13987.935 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=46.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.472 E(kin)=38.837 temperature=2.966 | | Etotal =49.120 grad(E)=0.246 E(BOND)=32.020 E(ANGL)=34.944 | | E(DIHE)=8.003 E(IMPR)=8.241 E(VDW )=17.840 E(ELEC)=32.783 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=10.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1598.315 E(kin)=6551.967 temperature=500.357 | | Etotal =-8150.282 grad(E)=34.472 E(BOND)=1996.499 E(ANGL)=1567.301 | | E(DIHE)=1522.064 E(IMPR)=162.610 E(VDW )=574.787 E(ELEC)=-14023.047 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=45.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=56.611 E(kin)=45.656 temperature=3.487 | | Etotal =65.334 grad(E)=0.363 E(BOND)=32.276 E(ANGL)=35.545 | | E(DIHE)=19.298 E(IMPR)=13.722 E(VDW )=20.814 E(ELEC)=49.329 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.01917 -0.01666 0.00107 ang. mom. [amu A/ps] : 125914.16404-234647.36877-162002.87620 kin. ener. [Kcal/mol] : 0.16959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-1802.168 E(kin)=6277.090 temperature=479.365 | | Etotal =-8079.258 grad(E)=33.979 E(BOND)=1948.554 E(ANGL)=1615.546 | | E(DIHE)=1518.853 E(IMPR)=230.311 E(VDW )=579.192 E(ELEC)=-14017.388 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=42.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2118.627 E(kin)=6197.245 temperature=473.267 | | Etotal =-8315.872 grad(E)=33.897 E(BOND)=1941.859 E(ANGL)=1489.803 | | E(DIHE)=1489.716 E(IMPR)=155.188 E(VDW )=514.668 E(ELEC)=-13955.017 | | E(HARM)=0.000 E(CDIH)=11.319 E(NCS )=0.000 E(NOE )=36.591 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2023.823 E(kin)=6257.675 temperature=477.882 | | Etotal =-8281.498 grad(E)=33.881 E(BOND)=1942.711 E(ANGL)=1505.627 | | E(DIHE)=1501.566 E(IMPR)=177.607 E(VDW )=515.284 E(ELEC)=-13972.758 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=43.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.745 E(kin)=48.403 temperature=3.696 | | Etotal =84.206 grad(E)=0.269 E(BOND)=38.272 E(ANGL)=47.241 | | E(DIHE)=10.228 E(IMPR)=17.725 E(VDW )=19.806 E(ELEC)=37.900 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2102.274 E(kin)=6166.991 temperature=470.957 | | Etotal =-8269.265 grad(E)=34.025 E(BOND)=1946.538 E(ANGL)=1477.784 | | E(DIHE)=1498.520 E(IMPR)=159.147 E(VDW )=683.364 E(ELEC)=-14072.461 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=33.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.713 E(kin)=6217.687 temperature=474.828 | | Etotal =-8321.400 grad(E)=33.784 E(BOND)=1935.640 E(ANGL)=1487.274 | | E(DIHE)=1486.092 E(IMPR)=160.436 E(VDW )=582.463 E(ELEC)=-14015.190 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=36.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.206 E(kin)=34.451 temperature=2.631 | | Etotal =40.153 grad(E)=0.166 E(BOND)=35.290 E(ANGL)=29.652 | | E(DIHE)=6.809 E(IMPR)=9.331 E(VDW )=51.577 E(ELEC)=66.181 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=2.925 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2063.768 E(kin)=6237.681 temperature=476.355 | | Etotal =-8301.449 grad(E)=33.833 E(BOND)=1939.176 E(ANGL)=1496.450 | | E(DIHE)=1493.829 E(IMPR)=169.022 E(VDW )=548.873 E(ELEC)=-13993.974 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=39.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=84.350 E(kin)=46.525 temperature=3.553 | | Etotal =68.917 grad(E)=0.229 E(BOND)=36.981 E(ANGL)=40.493 | | E(DIHE)=11.634 E(IMPR)=16.563 E(VDW )=51.522 E(ELEC)=57.951 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2155.023 E(kin)=6217.808 temperature=474.838 | | Etotal =-8372.830 grad(E)=33.481 E(BOND)=1873.756 E(ANGL)=1513.408 | | E(DIHE)=1508.046 E(IMPR)=175.252 E(VDW )=625.515 E(ELEC)=-14114.558 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=41.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2148.247 E(kin)=6226.010 temperature=475.464 | | Etotal =-8374.256 grad(E)=33.734 E(BOND)=1936.328 E(ANGL)=1482.949 | | E(DIHE)=1503.801 E(IMPR)=166.459 E(VDW )=618.544 E(ELEC)=-14130.618 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=45.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.600 E(kin)=33.157 temperature=2.532 | | Etotal =32.730 grad(E)=0.214 E(BOND)=40.388 E(ANGL)=26.128 | | E(DIHE)=10.980 E(IMPR)=4.403 E(VDW )=30.235 E(ELEC)=43.609 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=4.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2091.928 E(kin)=6233.790 temperature=476.058 | | Etotal =-8325.718 grad(E)=33.800 E(BOND)=1938.227 E(ANGL)=1491.950 | | E(DIHE)=1497.153 E(IMPR)=168.168 E(VDW )=572.097 E(ELEC)=-14039.522 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=41.900 | | 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 150 steps ----------------------- | E(kin)+E(total)=80.441 E(kin)=42.893 temperature=3.276 | | Etotal =68.567 grad(E)=0.229 E(BOND)=38.174 E(ANGL)=36.894 | | E(DIHE)=12.350 E(IMPR)=13.813 E(VDW )=56.152 E(ELEC)=83.797 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=6.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2201.224 E(kin)=6261.715 temperature=478.191 | | Etotal =-8462.939 grad(E)=33.641 E(BOND)=1881.278 E(ANGL)=1507.970 | | E(DIHE)=1502.132 E(IMPR)=154.342 E(VDW )=629.449 E(ELEC)=-14172.713 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=32.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.474 E(kin)=6228.236 temperature=475.634 | | Etotal =-8354.710 grad(E)=33.763 E(BOND)=1941.354 E(ANGL)=1486.806 | | E(DIHE)=1498.561 E(IMPR)=170.959 E(VDW )=642.936 E(ELEC)=-14143.053 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=43.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.599 E(kin)=43.328 temperature=3.309 | | Etotal =58.082 grad(E)=0.251 E(BOND)=43.111 E(ANGL)=26.045 | | E(DIHE)=9.021 E(IMPR)=6.983 E(VDW )=29.302 E(ELEC)=62.060 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=7.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2100.564 E(kin)=6232.402 temperature=475.952 | | Etotal =-8332.966 grad(E)=33.791 E(BOND)=1939.008 E(ANGL)=1490.664 | | E(DIHE)=1497.505 E(IMPR)=168.865 E(VDW )=589.807 E(ELEC)=-14065.405 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=42.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=72.876 E(kin)=43.069 temperature=3.289 | | Etotal =67.283 grad(E)=0.235 E(BOND)=39.489 E(ANGL)=34.575 | | E(DIHE)=11.623 E(IMPR)=12.520 E(VDW )=59.332 E(ELEC)=90.769 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=6.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.02531 -0.00064 -0.00768 ang. mom. [amu A/ps] : -70852.72806-135507.41587-121173.38296 kin. ener. [Kcal/mol] : 0.18372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-2570.937 E(kin)=5819.069 temperature=444.387 | | Etotal =-8390.006 grad(E)=33.357 E(BOND)=1856.436 E(ANGL)=1544.008 | | E(DIHE)=1502.132 E(IMPR)=216.079 E(VDW )=629.449 E(ELEC)=-14172.713 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=32.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2809.050 E(kin)=5914.966 temperature=451.710 | | Etotal =-8724.016 grad(E)=32.524 E(BOND)=1778.558 E(ANGL)=1443.652 | | E(DIHE)=1491.951 E(IMPR)=193.696 E(VDW )=550.396 E(ELEC)=-14225.688 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=40.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2705.815 E(kin)=5922.838 temperature=452.312 | | Etotal =-8628.653 grad(E)=32.877 E(BOND)=1866.871 E(ANGL)=1431.708 | | E(DIHE)=1490.210 E(IMPR)=196.127 E(VDW )=578.394 E(ELEC)=-14237.988 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=42.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.130 E(kin)=40.880 temperature=3.122 | | Etotal =75.633 grad(E)=0.312 E(BOND)=45.813 E(ANGL)=40.188 | | E(DIHE)=5.411 E(IMPR)=7.549 E(VDW )=25.608 E(ELEC)=41.058 | | E(HARM)=0.000 E(CDIH)=2.046 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 | ------------------------------------------------------------------------------- NBONDS: found 485285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2935.661 E(kin)=5867.688 temperature=448.100 | | Etotal =-8803.349 grad(E)=32.607 E(BOND)=1828.082 E(ANGL)=1412.821 | | E(DIHE)=1488.365 E(IMPR)=200.504 E(VDW )=581.798 E(ELEC)=-14357.585 | | E(HARM)=0.000 E(CDIH)=9.391 E(NCS )=0.000 E(NOE )=33.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2887.567 E(kin)=5907.937 temperature=451.174 | | Etotal =-8795.505 grad(E)=32.625 E(BOND)=1846.847 E(ANGL)=1376.272 | | E(DIHE)=1498.591 E(IMPR)=186.226 E(VDW )=552.324 E(ELEC)=-14298.969 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=40.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.959 E(kin)=29.803 temperature=2.276 | | Etotal =39.039 grad(E)=0.252 E(BOND)=36.228 E(ANGL)=34.017 | | E(DIHE)=12.257 E(IMPR)=5.224 E(VDW )=36.319 E(ELEC)=57.828 | | E(HARM)=0.000 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=5.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2796.691 E(kin)=5915.388 temperature=451.743 | | Etotal =-8712.079 grad(E)=32.751 E(BOND)=1856.859 E(ANGL)=1403.990 | | E(DIHE)=1494.400 E(IMPR)=191.176 E(VDW )=565.359 E(ELEC)=-14268.479 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=41.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.129 E(kin)=36.541 temperature=2.791 | | Etotal =102.869 grad(E)=0.310 E(BOND)=42.495 E(ANGL)=46.415 | | E(DIHE)=10.359 E(IMPR)=8.164 E(VDW )=34.020 E(ELEC)=58.690 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=5.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2988.791 E(kin)=5916.057 temperature=451.794 | | Etotal =-8904.848 grad(E)=32.173 E(BOND)=1799.223 E(ANGL)=1419.598 | | E(DIHE)=1488.688 E(IMPR)=182.250 E(VDW )=657.720 E(ELEC)=-14505.807 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=48.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2939.949 E(kin)=5899.731 temperature=450.547 | | Etotal =-8839.680 grad(E)=32.527 E(BOND)=1837.271 E(ANGL)=1410.297 | | E(DIHE)=1488.754 E(IMPR)=186.605 E(VDW )=617.039 E(ELEC)=-14425.857 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=41.636 | | 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)=21.087 E(kin)=32.812 temperature=2.506 | | Etotal =41.974 grad(E)=0.287 E(BOND)=42.690 E(ANGL)=28.639 | | E(DIHE)=9.118 E(IMPR)=9.885 E(VDW )=32.059 E(ELEC)=64.167 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2844.444 E(kin)=5910.169 temperature=451.344 | | Etotal =-8754.613 grad(E)=32.676 E(BOND)=1850.329 E(ANGL)=1406.092 | | E(DIHE)=1492.518 E(IMPR)=189.653 E(VDW )=582.586 E(ELEC)=-14320.938 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=41.392 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.819 E(kin)=36.104 temperature=2.757 | | Etotal =106.114 grad(E)=0.321 E(BOND)=43.550 E(ANGL)=41.455 | | E(DIHE)=10.312 E(IMPR)=9.036 E(VDW )=41.324 E(ELEC)=95.775 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 486308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2990.541 E(kin)=5903.092 temperature=450.804 | | Etotal =-8893.633 grad(E)=32.118 E(BOND)=1797.171 E(ANGL)=1395.712 | | E(DIHE)=1500.848 E(IMPR)=212.660 E(VDW )=721.603 E(ELEC)=-14561.546 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=35.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3000.123 E(kin)=5891.921 temperature=449.951 | | Etotal =-8892.044 grad(E)=32.412 E(BOND)=1831.773 E(ANGL)=1404.399 | | E(DIHE)=1490.885 E(IMPR)=196.487 E(VDW )=674.476 E(ELEC)=-14532.985 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=39.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.054 E(kin)=42.631 temperature=3.256 | | Etotal =45.893 grad(E)=0.442 E(BOND)=39.600 E(ANGL)=34.476 | | E(DIHE)=8.513 E(IMPR)=10.853 E(VDW )=29.453 E(ELEC)=45.303 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=5.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2883.363 E(kin)=5905.607 temperature=450.996 | | Etotal =-8788.971 grad(E)=32.610 E(BOND)=1845.690 E(ANGL)=1405.669 | | E(DIHE)=1492.110 E(IMPR)=191.361 E(VDW )=605.558 E(ELEC)=-14373.950 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=40.811 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.200 E(kin)=38.658 temperature=2.952 | | Etotal =111.862 grad(E)=0.373 E(BOND)=43.348 E(ANGL)=39.832 | | E(DIHE)=9.918 E(IMPR)=9.972 E(VDW )=55.505 E(ELEC)=125.791 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=5.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.04489 0.10228 -0.03197 ang. mom. [amu A/ps] : -29593.06481-173318.29135 -21092.15398 kin. ener. [Kcal/mol] : 3.54349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-3186.973 E(kin)=5608.369 temperature=428.296 | | Etotal =-8795.342 grad(E)=31.919 E(BOND)=1775.430 E(ANGL)=1430.680 | | E(DIHE)=1500.848 E(IMPR)=297.724 E(VDW )=721.603 E(ELEC)=-14561.546 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=35.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 487967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3600.675 E(kin)=5636.382 temperature=430.436 | | Etotal =-9237.057 grad(E)=31.252 E(BOND)=1749.521 E(ANGL)=1328.045 | | E(DIHE)=1474.293 E(IMPR)=212.388 E(VDW )=714.948 E(ELEC)=-14756.724 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=38.728 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3443.916 E(kin)=5616.861 temperature=428.945 | | Etotal =-9060.777 grad(E)=31.485 E(BOND)=1767.848 E(ANGL)=1351.268 | | E(DIHE)=1493.473 E(IMPR)=231.768 E(VDW )=708.460 E(ELEC)=-14654.556 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=37.698 | | 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)=110.746 E(kin)=49.893 temperature=3.810 | | Etotal =96.344 grad(E)=0.266 E(BOND)=39.509 E(ANGL)=27.515 | | E(DIHE)=11.702 E(IMPR)=19.121 E(VDW )=11.860 E(ELEC)=59.481 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=3.660 | | 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 488055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3753.518 E(kin)=5553.973 temperature=424.142 | | Etotal =-9307.491 grad(E)=31.196 E(BOND)=1745.902 E(ANGL)=1285.035 | | E(DIHE)=1494.506 E(IMPR)=211.866 E(VDW )=627.804 E(ELEC)=-14717.069 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=37.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3715.991 E(kin)=5582.251 temperature=426.302 | | Etotal =-9298.242 grad(E)=31.122 E(BOND)=1742.944 E(ANGL)=1301.520 | | E(DIHE)=1488.024 E(IMPR)=207.090 E(VDW )=680.346 E(ELEC)=-14764.870 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=42.860 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.905 E(kin)=42.537 temperature=3.248 | | Etotal =45.126 grad(E)=0.151 E(BOND)=37.542 E(ANGL)=21.811 | | E(DIHE)=8.326 E(IMPR)=10.634 E(VDW )=37.058 E(ELEC)=39.697 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3579.953 E(kin)=5599.556 temperature=427.623 | | Etotal =-9179.510 grad(E)=31.303 E(BOND)=1755.396 E(ANGL)=1326.394 | | E(DIHE)=1490.749 E(IMPR)=219.429 E(VDW )=694.403 E(ELEC)=-14709.713 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=40.279 | | 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 100 steps ----------------------- | E(kin)+E(total)=159.872 E(kin)=49.486 temperature=3.779 | | Etotal =140.558 grad(E)=0.282 E(BOND)=40.500 E(ANGL)=35.144 | | E(DIHE)=10.515 E(IMPR)=19.789 E(VDW )=30.896 E(ELEC)=74.828 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=4.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3672.798 E(kin)=5521.973 temperature=421.699 | | Etotal =-9194.771 grad(E)=31.213 E(BOND)=1727.065 E(ANGL)=1324.248 | | E(DIHE)=1499.414 E(IMPR)=218.807 E(VDW )=608.721 E(ELEC)=-14612.601 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=37.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3733.404 E(kin)=5553.932 temperature=424.139 | | Etotal =-9287.337 grad(E)=31.113 E(BOND)=1737.775 E(ANGL)=1279.418 | | E(DIHE)=1493.633 E(IMPR)=203.320 E(VDW )=677.716 E(ELEC)=-14725.323 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=43.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.199 E(kin)=36.071 temperature=2.755 | | Etotal =55.435 grad(E)=0.233 E(BOND)=28.856 E(ANGL)=28.423 | | E(DIHE)=5.929 E(IMPR)=8.572 E(VDW )=38.557 E(ELEC)=54.738 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3631.104 E(kin)=5584.348 temperature=426.462 | | Etotal =-9215.452 grad(E)=31.240 E(BOND)=1749.522 E(ANGL)=1310.735 | | E(DIHE)=1491.710 E(IMPR)=214.059 E(VDW )=688.841 E(ELEC)=-14714.917 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=41.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.859 E(kin)=50.288 temperature=3.840 | | Etotal =129.534 grad(E)=0.281 E(BOND)=37.948 E(ANGL)=39.788 | | E(DIHE)=9.342 E(IMPR)=18.526 E(VDW )=34.552 E(ELEC)=69.179 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=4.975 | | 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 489487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3777.312 E(kin)=5562.818 temperature=424.818 | | Etotal =-9340.130 grad(E)=30.984 E(BOND)=1727.079 E(ANGL)=1305.188 | | E(DIHE)=1488.522 E(IMPR)=233.665 E(VDW )=718.694 E(ELEC)=-14854.641 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=35.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3704.808 E(kin)=5579.428 temperature=426.086 | | Etotal =-9284.236 grad(E)=31.138 E(BOND)=1742.119 E(ANGL)=1302.394 | | E(DIHE)=1497.949 E(IMPR)=215.606 E(VDW )=684.887 E(ELEC)=-14765.780 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=35.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.950 E(kin)=44.030 temperature=3.362 | | Etotal =61.230 grad(E)=0.142 E(BOND)=33.097 E(ANGL)=26.545 | | E(DIHE)=6.076 E(IMPR)=7.615 E(VDW )=43.884 E(ELEC)=60.852 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=4.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3649.530 E(kin)=5583.118 temperature=426.368 | | Etotal =-9232.648 grad(E)=31.214 E(BOND)=1747.671 E(ANGL)=1308.650 | | E(DIHE)=1493.270 E(IMPR)=214.446 E(VDW )=687.852 E(ELEC)=-14727.633 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=39.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.354 E(kin)=48.845 temperature=3.730 | | Etotal =120.036 grad(E)=0.258 E(BOND)=36.935 E(ANGL)=37.101 | | E(DIHE)=9.055 E(IMPR)=16.504 E(VDW )=37.145 E(ELEC)=70.711 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.10716 0.02851 -0.05606 ang. mom. [amu A/ps] :-160540.32320 75827.64678 105767.34376 kin. ener. [Kcal/mol] : 4.05247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-3928.733 E(kin)=5306.782 temperature=405.265 | | Etotal =-9235.516 grad(E)=30.842 E(BOND)=1704.933 E(ANGL)=1338.482 | | E(DIHE)=1488.522 E(IMPR)=327.132 E(VDW )=718.694 E(ELEC)=-14854.641 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=35.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4314.948 E(kin)=5313.946 temperature=405.812 | | Etotal =-9628.894 grad(E)=30.394 E(BOND)=1724.288 E(ANGL)=1234.525 | | E(DIHE)=1518.578 E(IMPR)=209.294 E(VDW )=635.586 E(ELEC)=-15000.280 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=45.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4151.049 E(kin)=5286.378 temperature=403.707 | | Etotal =-9437.427 grad(E)=30.848 E(BOND)=1734.929 E(ANGL)=1288.073 | | E(DIHE)=1495.203 E(IMPR)=238.832 E(VDW )=671.426 E(ELEC)=-14908.400 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=39.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.159 E(kin)=31.479 temperature=2.404 | | Etotal =109.463 grad(E)=0.247 E(BOND)=34.056 E(ANGL)=34.377 | | E(DIHE)=11.707 E(IMPR)=26.150 E(VDW )=35.106 E(ELEC)=34.265 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=3.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 492324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4510.824 E(kin)=5275.345 temperature=402.864 | | Etotal =-9786.168 grad(E)=30.589 E(BOND)=1695.157 E(ANGL)=1281.062 | | E(DIHE)=1491.585 E(IMPR)=206.246 E(VDW )=699.319 E(ELEC)=-15200.760 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=38.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4421.506 E(kin)=5261.899 temperature=401.837 | | Etotal =-9683.405 grad(E)=30.469 E(BOND)=1715.256 E(ANGL)=1242.634 | | E(DIHE)=1492.749 E(IMPR)=211.641 E(VDW )=749.069 E(ELEC)=-15137.180 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=38.901 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.020 E(kin)=29.064 temperature=2.220 | | Etotal =58.261 grad(E)=0.184 E(BOND)=30.524 E(ANGL)=28.699 | | E(DIHE)=7.824 E(IMPR)=7.769 E(VDW )=37.236 E(ELEC)=60.633 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=4.508 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4286.277 E(kin)=5274.139 temperature=402.772 | | Etotal =-9560.416 grad(E)=30.658 E(BOND)=1725.093 E(ANGL)=1265.353 | | E(DIHE)=1493.976 E(IMPR)=225.237 E(VDW )=710.248 E(ELEC)=-15022.790 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=39.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.639 E(kin)=32.675 temperature=2.495 | | Etotal =151.045 grad(E)=0.289 E(BOND)=33.801 E(ANGL)=38.973 | | E(DIHE)=10.032 E(IMPR)=23.599 E(VDW )=53.072 E(ELEC)=124.540 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=3.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 493699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4565.529 E(kin)=5236.223 temperature=399.877 | | Etotal =-9801.752 grad(E)=30.194 E(BOND)=1697.937 E(ANGL)=1257.230 | | E(DIHE)=1490.054 E(IMPR)=223.638 E(VDW )=750.681 E(ELEC)=-15267.481 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=44.722 | | 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)=-4552.318 E(kin)=5242.893 temperature=400.386 | | Etotal =-9795.211 grad(E)=30.326 E(BOND)=1696.355 E(ANGL)=1239.442 | | E(DIHE)=1485.610 E(IMPR)=203.810 E(VDW )=710.775 E(ELEC)=-15180.431 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=45.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.999 E(kin)=30.392 temperature=2.321 | | Etotal =31.406 grad(E)=0.242 E(BOND)=23.933 E(ANGL)=20.753 | | E(DIHE)=5.074 E(IMPR)=10.486 E(VDW )=13.708 E(ELEC)=31.991 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=6.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4374.958 E(kin)=5263.723 temperature=401.977 | | Etotal =-9638.681 grad(E)=30.548 E(BOND)=1715.514 E(ANGL)=1256.716 | | E(DIHE)=1491.188 E(IMPR)=218.094 E(VDW )=710.423 E(ELEC)=-15075.337 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=41.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.888 E(kin)=35.165 temperature=2.685 | | Etotal =166.701 grad(E)=0.316 E(BOND)=33.706 E(ANGL)=36.130 | | E(DIHE)=9.551 E(IMPR)=22.582 E(VDW )=44.050 E(ELEC)=127.294 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=5.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 496965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4660.638 E(kin)=5263.538 temperature=401.963 | | Etotal =-9924.176 grad(E)=30.078 E(BOND)=1698.902 E(ANGL)=1243.716 | | E(DIHE)=1480.592 E(IMPR)=220.139 E(VDW )=777.230 E(ELEC)=-15396.849 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=50.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4629.211 E(kin)=5250.436 temperature=400.962 | | Etotal =-9879.647 grad(E)=30.219 E(BOND)=1699.969 E(ANGL)=1235.034 | | E(DIHE)=1484.738 E(IMPR)=205.887 E(VDW )=836.198 E(ELEC)=-15388.696 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=44.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.143 E(kin)=33.120 temperature=2.529 | | Etotal =35.967 grad(E)=0.193 E(BOND)=30.654 E(ANGL)=26.470 | | E(DIHE)=6.605 E(IMPR)=11.039 E(VDW )=46.910 E(ELEC)=54.680 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=4.631 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4438.521 E(kin)=5260.402 temperature=401.723 | | Etotal =-9698.922 grad(E)=30.465 E(BOND)=1711.627 E(ANGL)=1251.296 | | E(DIHE)=1489.575 E(IMPR)=215.042 E(VDW )=741.867 E(ELEC)=-15153.677 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=42.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.404 E(kin)=35.139 temperature=2.684 | | Etotal =179.032 grad(E)=0.323 E(BOND)=33.650 E(ANGL)=35.247 | | E(DIHE)=9.334 E(IMPR)=20.997 E(VDW )=70.509 E(ELEC)=176.951 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.02347 -0.01075 -0.01043 ang. mom. [amu A/ps] : 109290.14294 160798.06850 35443.14020 kin. ener. [Kcal/mol] : 0.20340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-4853.323 E(kin)=4971.970 temperature=379.696 | | Etotal =-9825.293 grad(E)=29.987 E(BOND)=1678.578 E(ANGL)=1274.867 | | E(DIHE)=1480.592 E(IMPR)=308.195 E(VDW )=777.230 E(ELEC)=-15396.849 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=50.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5252.127 E(kin)=4963.452 temperature=379.046 | | Etotal =-10215.579 grad(E)=29.003 E(BOND)=1606.515 E(ANGL)=1181.767 | | E(DIHE)=1495.985 E(IMPR)=205.889 E(VDW )=780.962 E(ELEC)=-15532.766 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=44.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5091.987 E(kin)=4959.049 temperature=378.710 | | Etotal =-10051.036 grad(E)=29.508 E(BOND)=1668.003 E(ANGL)=1190.823 | | E(DIHE)=1488.804 E(IMPR)=217.104 E(VDW )=856.773 E(ELEC)=-15522.176 | | E(HARM)=0.000 E(CDIH)=2.704 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.464 E(kin)=37.429 temperature=2.858 | | Etotal =89.753 grad(E)=0.271 E(BOND)=36.673 E(ANGL)=31.207 | | E(DIHE)=6.110 E(IMPR)=20.642 E(VDW )=56.052 E(ELEC)=71.419 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=2.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 500101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5335.852 E(kin)=4920.903 temperature=375.797 | | Etotal =-10256.756 grad(E)=29.242 E(BOND)=1615.681 E(ANGL)=1138.457 | | E(DIHE)=1485.281 E(IMPR)=218.544 E(VDW )=873.148 E(ELEC)=-15638.785 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=47.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5321.196 E(kin)=4920.911 temperature=375.797 | | Etotal =-10242.107 grad(E)=29.182 E(BOND)=1645.337 E(ANGL)=1158.163 | | E(DIHE)=1486.005 E(IMPR)=215.151 E(VDW )=849.785 E(ELEC)=-15644.392 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=43.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.705 E(kin)=36.893 temperature=2.817 | | Etotal =39.307 grad(E)=0.278 E(BOND)=34.284 E(ANGL)=27.249 | | E(DIHE)=11.136 E(IMPR)=9.101 E(VDW )=36.779 E(ELEC)=50.442 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=3.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5206.592 E(kin)=4939.980 temperature=377.253 | | Etotal =-10146.571 grad(E)=29.345 E(BOND)=1656.670 E(ANGL)=1174.493 | | E(DIHE)=1487.404 E(IMPR)=216.128 E(VDW )=853.279 E(ELEC)=-15583.284 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=45.418 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.472 E(kin)=41.769 temperature=3.190 | | Etotal =118.014 grad(E)=0.319 E(BOND)=37.264 E(ANGL)=33.539 | | E(DIHE)=9.090 E(IMPR)=15.982 E(VDW )=47.534 E(ELEC)=86.930 | | E(HARM)=0.000 E(CDIH)=1.833 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 501044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5406.202 E(kin)=4926.671 temperature=376.237 | | Etotal =-10332.873 grad(E)=29.063 E(BOND)=1613.082 E(ANGL)=1163.166 | | E(DIHE)=1498.511 E(IMPR)=223.722 E(VDW )=788.912 E(ELEC)=-15662.002 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=39.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5368.162 E(kin)=4918.895 temperature=375.643 | | Etotal =-10287.057 grad(E)=29.095 E(BOND)=1641.830 E(ANGL)=1154.019 | | E(DIHE)=1496.512 E(IMPR)=197.870 E(VDW )=854.613 E(ELEC)=-15676.231 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=42.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.369 E(kin)=27.818 temperature=2.124 | | Etotal =39.265 grad(E)=0.281 E(BOND)=26.639 E(ANGL)=24.359 | | E(DIHE)=9.167 E(IMPR)=11.084 E(VDW )=18.054 E(ELEC)=31.139 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=2.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5260.448 E(kin)=4932.951 temperature=376.717 | | Etotal =-10193.400 grad(E)=29.261 E(BOND)=1651.723 E(ANGL)=1167.668 | | E(DIHE)=1490.440 E(IMPR)=210.042 E(VDW )=853.724 E(ELEC)=-15614.266 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=44.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.436 E(kin)=38.985 temperature=2.977 | | Etotal =119.099 grad(E)=0.329 E(BOND)=34.802 E(ANGL)=32.262 | | E(DIHE)=10.076 E(IMPR)=16.891 E(VDW )=40.192 E(ELEC)=85.328 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5451.979 E(kin)=4931.931 temperature=376.639 | | Etotal =-10383.911 grad(E)=28.623 E(BOND)=1618.465 E(ANGL)=1159.375 | | E(DIHE)=1484.123 E(IMPR)=240.051 E(VDW )=932.222 E(ELEC)=-15866.890 | | E(HARM)=0.000 E(CDIH)=0.233 E(NCS )=0.000 E(NOE )=48.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5460.843 E(kin)=4915.575 temperature=375.390 | | Etotal =-10376.418 grad(E)=28.955 E(BOND)=1633.324 E(ANGL)=1155.494 | | E(DIHE)=1495.179 E(IMPR)=206.531 E(VDW )=848.446 E(ELEC)=-15759.927 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=41.342 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.501 E(kin)=39.049 temperature=2.982 | | Etotal =44.401 grad(E)=0.198 E(BOND)=28.907 E(ANGL)=25.634 | | E(DIHE)=5.295 E(IMPR)=16.026 E(VDW )=81.011 E(ELEC)=75.579 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=1.883 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5310.547 E(kin)=4928.607 temperature=376.385 | | Etotal =-10239.154 grad(E)=29.185 E(BOND)=1647.123 E(ANGL)=1164.625 | | E(DIHE)=1491.625 E(IMPR)=209.164 E(VDW )=852.404 E(ELEC)=-15650.682 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=43.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.551 E(kin)=39.720 temperature=3.033 | | Etotal =131.954 grad(E)=0.329 E(BOND)=34.362 E(ANGL)=31.188 | | E(DIHE)=9.347 E(IMPR)=16.748 E(VDW )=53.455 E(ELEC)=104.245 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.01453 -0.01450 0.07236 ang. mom. [amu A/ps] : -42687.84738 -26724.81519 -60217.27565 kin. ener. [Kcal/mol] : 1.48516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-5716.012 E(kin)=4561.610 temperature=348.358 | | Etotal =-10277.621 grad(E)=28.585 E(BOND)=1597.068 E(ANGL)=1191.041 | | E(DIHE)=1484.123 E(IMPR)=336.072 E(VDW )=932.222 E(ELEC)=-15866.890 | | E(HARM)=0.000 E(CDIH)=0.233 E(NCS )=0.000 E(NOE )=48.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 504981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6053.256 E(kin)=4552.454 temperature=347.659 | | Etotal =-10605.710 grad(E)=28.564 E(BOND)=1571.432 E(ANGL)=1121.159 | | E(DIHE)=1505.021 E(IMPR)=222.172 E(VDW )=925.656 E(ELEC)=-16008.829 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=56.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5916.520 E(kin)=4624.712 temperature=353.177 | | Etotal =-10541.232 grad(E)=28.700 E(BOND)=1598.075 E(ANGL)=1139.137 | | E(DIHE)=1494.414 E(IMPR)=222.153 E(VDW )=932.454 E(ELEC)=-15979.732 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=49.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.159 E(kin)=47.410 temperature=3.621 | | Etotal =101.257 grad(E)=0.358 E(BOND)=31.761 E(ANGL)=31.261 | | E(DIHE)=8.383 E(IMPR)=28.918 E(VDW )=21.053 E(ELEC)=47.088 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=4.208 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6132.647 E(kin)=4552.675 temperature=347.676 | | Etotal =-10685.322 grad(E)=28.397 E(BOND)=1564.875 E(ANGL)=1125.355 | | E(DIHE)=1505.910 E(IMPR)=222.088 E(VDW )=893.543 E(ELEC)=-16049.603 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=50.464 | | 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)=-6076.076 E(kin)=4593.446 temperature=350.789 | | Etotal =-10669.522 grad(E)=28.437 E(BOND)=1565.924 E(ANGL)=1098.556 | | E(DIHE)=1509.665 E(IMPR)=215.305 E(VDW )=865.362 E(ELEC)=-15973.355 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=47.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.329 E(kin)=31.857 temperature=2.433 | | Etotal =42.212 grad(E)=0.151 E(BOND)=24.422 E(ANGL)=24.218 | | E(DIHE)=6.163 E(IMPR)=8.993 E(VDW )=29.368 E(ELEC)=46.359 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5996.298 E(kin)=4609.079 temperature=351.983 | | Etotal =-10605.377 grad(E)=28.569 E(BOND)=1582.000 E(ANGL)=1118.847 | | E(DIHE)=1502.039 E(IMPR)=218.729 E(VDW )=898.908 E(ELEC)=-15976.543 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=48.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.771 E(kin)=43.309 temperature=3.307 | | Etotal =100.658 grad(E)=0.305 E(BOND)=32.573 E(ANGL)=34.549 | | E(DIHE)=10.596 E(IMPR)=21.686 E(VDW )=42.168 E(ELEC)=46.833 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=4.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 507784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6228.011 E(kin)=4579.740 temperature=349.743 | | Etotal =-10807.750 grad(E)=28.234 E(BOND)=1551.170 E(ANGL)=1107.881 | | E(DIHE)=1495.768 E(IMPR)=218.780 E(VDW )=1007.916 E(ELEC)=-16242.415 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=51.108 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6160.142 E(kin)=4595.131 temperature=350.918 | | Etotal =-10755.273 grad(E)=28.324 E(BOND)=1567.645 E(ANGL)=1096.347 | | E(DIHE)=1500.121 E(IMPR)=213.840 E(VDW )=1009.597 E(ELEC)=-16188.691 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=43.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.084 E(kin)=27.388 temperature=2.092 | | Etotal =48.163 grad(E)=0.210 E(BOND)=24.753 E(ANGL)=26.862 | | E(DIHE)=7.986 E(IMPR)=8.646 E(VDW )=38.225 E(ELEC)=67.497 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=7.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6050.913 E(kin)=4604.430 temperature=351.628 | | Etotal =-10655.342 grad(E)=28.487 E(BOND)=1577.215 E(ANGL)=1111.347 | | E(DIHE)=1501.400 E(IMPR)=217.099 E(VDW )=935.804 E(ELEC)=-16047.259 | | E(HARM)=0.000 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=46.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.592 E(kin)=39.290 temperature=3.000 | | Etotal =111.897 grad(E)=0.300 E(BOND)=30.941 E(ANGL)=33.893 | | E(DIHE)=9.845 E(IMPR)=18.541 E(VDW )=66.296 E(ELEC)=113.940 | | E(HARM)=0.000 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=6.057 | | 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 509092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6348.637 E(kin)=4649.308 temperature=355.055 | | Etotal =-10997.944 grad(E)=28.062 E(BOND)=1536.545 E(ANGL)=1069.104 | | E(DIHE)=1507.981 E(IMPR)=213.361 E(VDW )=1004.650 E(ELEC)=-16371.520 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=38.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6261.861 E(kin)=4600.347 temperature=351.316 | | Etotal =-10862.208 grad(E)=28.162 E(BOND)=1557.409 E(ANGL)=1092.146 | | E(DIHE)=1497.830 E(IMPR)=212.464 E(VDW )=1029.752 E(ELEC)=-16299.897 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=45.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.200 E(kin)=32.216 temperature=2.460 | | Etotal =56.474 grad(E)=0.158 E(BOND)=26.301 E(ANGL)=23.141 | | E(DIHE)=6.359 E(IMPR)=6.960 E(VDW )=20.062 E(ELEC)=54.395 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=8.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6103.650 E(kin)=4603.409 temperature=351.550 | | Etotal =-10707.059 grad(E)=28.406 E(BOND)=1572.263 E(ANGL)=1106.546 | | E(DIHE)=1500.507 E(IMPR)=215.941 E(VDW )=959.291 E(ELEC)=-16110.419 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=46.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.219 E(kin)=37.688 temperature=2.878 | | Etotal =134.951 grad(E)=0.306 E(BOND)=31.057 E(ANGL)=32.628 | | E(DIHE)=9.230 E(IMPR)=16.552 E(VDW )=71.077 E(ELEC)=149.813 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.01198 0.02931 0.03165 ang. mom. [amu A/ps] : 69419.19421-269020.21516 -25564.88854 kin. ener. [Kcal/mol] : 0.52607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-6666.842 E(kin)=4234.812 temperature=323.402 | | Etotal =-10901.654 grad(E)=28.133 E(BOND)=1518.690 E(ANGL)=1097.905 | | E(DIHE)=1507.981 E(IMPR)=298.705 E(VDW )=1004.650 E(ELEC)=-16371.520 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=38.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6953.495 E(kin)=4270.934 temperature=326.160 | | Etotal =-11224.429 grad(E)=27.546 E(BOND)=1521.101 E(ANGL)=1034.162 | | E(DIHE)=1499.416 E(IMPR)=199.072 E(VDW )=1016.898 E(ELEC)=-16544.289 | | E(HARM)=0.000 E(CDIH)=0.113 E(NCS )=0.000 E(NOE )=49.099 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6853.083 E(kin)=4292.084 temperature=327.775 | | Etotal =-11145.167 grad(E)=27.534 E(BOND)=1520.009 E(ANGL)=1032.846 | | E(DIHE)=1513.967 E(IMPR)=220.638 E(VDW )=980.563 E(ELEC)=-16458.684 | | E(HARM)=0.000 E(CDIH)=1.764 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 50 steps ----------------------- | E(kin)+E(total)=99.633 E(kin)=34.901 temperature=2.665 | | Etotal =87.941 grad(E)=0.297 E(BOND)=32.068 E(ANGL)=21.858 | | E(DIHE)=7.979 E(IMPR)=23.484 E(VDW )=24.314 E(ELEC)=58.564 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=4.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7110.996 E(kin)=4214.204 temperature=321.828 | | Etotal =-11325.200 grad(E)=27.218 E(BOND)=1518.962 E(ANGL)=988.025 | | E(DIHE)=1491.273 E(IMPR)=219.321 E(VDW )=1061.017 E(ELEC)=-16649.641 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=44.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7053.893 E(kin)=4272.981 temperature=326.316 | | Etotal =-11326.874 grad(E)=27.229 E(BOND)=1501.562 E(ANGL)=1022.926 | | E(DIHE)=1499.849 E(IMPR)=195.249 E(VDW )=988.700 E(ELEC)=-16580.334 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=42.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.267 E(kin)=27.891 temperature=2.130 | | Etotal =43.872 grad(E)=0.285 E(BOND)=25.426 E(ANGL)=25.392 | | E(DIHE)=5.293 E(IMPR)=8.965 E(VDW )=23.988 E(ELEC)=30.827 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6953.488 E(kin)=4282.533 temperature=327.046 | | Etotal =-11236.021 grad(E)=27.381 E(BOND)=1510.786 E(ANGL)=1027.886 | | E(DIHE)=1506.908 E(IMPR)=207.943 E(VDW )=984.631 E(ELEC)=-16519.509 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=43.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.764 E(kin)=33.003 temperature=2.520 | | Etotal =114.383 grad(E)=0.329 E(BOND)=30.372 E(ANGL)=24.205 | | E(DIHE)=9.781 E(IMPR)=21.842 E(VDW )=24.492 E(ELEC)=76.744 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7198.592 E(kin)=4254.522 temperature=324.907 | | Etotal =-11453.114 grad(E)=26.975 E(BOND)=1516.501 E(ANGL)=963.466 | | E(DIHE)=1514.285 E(IMPR)=186.049 E(VDW )=1083.742 E(ELEC)=-16769.349 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=49.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7123.708 E(kin)=4267.795 temperature=325.920 | | Etotal =-11391.504 grad(E)=27.180 E(BOND)=1504.719 E(ANGL)=1008.824 | | E(DIHE)=1506.033 E(IMPR)=195.164 E(VDW )=1118.349 E(ELEC)=-16771.913 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=45.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.541 E(kin)=29.632 temperature=2.263 | | Etotal =49.178 grad(E)=0.317 E(BOND)=24.638 E(ANGL)=27.743 | | E(DIHE)=8.522 E(IMPR)=15.493 E(VDW )=28.422 E(ELEC)=36.625 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7010.228 E(kin)=4277.620 temperature=326.671 | | Etotal =-11287.848 grad(E)=27.314 E(BOND)=1508.764 E(ANGL)=1021.532 | | E(DIHE)=1506.616 E(IMPR)=203.684 E(VDW )=1029.204 E(ELEC)=-16603.644 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=44.072 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.224 E(kin)=32.666 temperature=2.495 | | Etotal =122.069 grad(E)=0.338 E(BOND)=28.732 E(ANGL)=26.979 | | E(DIHE)=9.389 E(IMPR)=20.841 E(VDW )=68.136 E(ELEC)=136.128 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=4.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7209.449 E(kin)=4294.794 temperature=327.982 | | Etotal =-11504.243 grad(E)=26.500 E(BOND)=1530.372 E(ANGL)=910.329 | | E(DIHE)=1496.457 E(IMPR)=199.499 E(VDW )=994.149 E(ELEC)=-16696.311 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=55.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7197.088 E(kin)=4257.286 temperature=325.118 | | Etotal =-11454.373 grad(E)=27.100 E(BOND)=1493.370 E(ANGL)=998.671 | | E(DIHE)=1491.460 E(IMPR)=196.404 E(VDW )=1014.876 E(ELEC)=-16697.724 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=46.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.285 E(kin)=33.191 temperature=2.535 | | Etotal =38.648 grad(E)=0.461 E(BOND)=24.769 E(ANGL)=32.011 | | E(DIHE)=8.822 E(IMPR)=12.322 E(VDW )=40.900 E(ELEC)=41.176 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=4.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7056.943 E(kin)=4272.537 temperature=326.282 | | Etotal =-11329.479 grad(E)=27.260 E(BOND)=1504.915 E(ANGL)=1015.817 | | E(DIHE)=1502.827 E(IMPR)=201.864 E(VDW )=1025.622 E(ELEC)=-16627.164 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=44.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.448 E(kin)=33.960 temperature=2.593 | | Etotal =129.416 grad(E)=0.384 E(BOND)=28.582 E(ANGL)=30.001 | | E(DIHE)=11.342 E(IMPR)=19.331 E(VDW )=62.758 E(ELEC)=126.418 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=4.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.06153 0.01194 -0.03002 ang. mom. [amu A/ps] : 56826.21129 7084.39641 111.92629 kin. ener. [Kcal/mol] : 1.26765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-7554.919 E(kin)=3865.752 temperature=295.217 | | Etotal =-11420.670 grad(E)=26.620 E(BOND)=1512.192 E(ANGL)=933.935 | | E(DIHE)=1496.457 E(IMPR)=277.645 E(VDW )=994.149 E(ELEC)=-16696.311 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=55.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7782.951 E(kin)=3990.777 temperature=304.765 | | Etotal =-11773.728 grad(E)=26.054 E(BOND)=1445.327 E(ANGL)=928.677 | | E(DIHE)=1508.637 E(IMPR)=199.937 E(VDW )=1094.970 E(ELEC)=-17000.129 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=46.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7641.340 E(kin)=3959.135 temperature=302.349 | | Etotal =-11600.476 grad(E)=26.453 E(BOND)=1445.446 E(ANGL)=960.694 | | E(DIHE)=1495.682 E(IMPR)=210.804 E(VDW )=1030.782 E(ELEC)=-16795.837 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=49.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.411 E(kin)=28.253 temperature=2.158 | | Etotal =88.373 grad(E)=0.270 E(BOND)=25.905 E(ANGL)=20.600 | | E(DIHE)=7.884 E(IMPR)=19.170 E(VDW )=33.554 E(ELEC)=102.241 | | E(HARM)=0.000 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7853.543 E(kin)=3927.917 temperature=299.965 | | Etotal =-11781.460 grad(E)=26.070 E(BOND)=1455.379 E(ANGL)=916.502 | | E(DIHE)=1502.965 E(IMPR)=184.719 E(VDW )=1062.427 E(ELEC)=-16947.695 | | E(HARM)=0.000 E(CDIH)=1.558 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7820.295 E(kin)=3935.715 temperature=300.560 | | Etotal =-11756.010 grad(E)=26.142 E(BOND)=1431.507 E(ANGL)=937.746 | | E(DIHE)=1509.430 E(IMPR)=198.303 E(VDW )=1062.893 E(ELEC)=-16943.981 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=46.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.305 E(kin)=20.874 temperature=1.594 | | Etotal =27.147 grad(E)=0.216 E(BOND)=28.762 E(ANGL)=19.694 | | E(DIHE)=6.378 E(IMPR)=8.288 E(VDW )=36.868 E(ELEC)=40.484 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=3.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7730.818 E(kin)=3947.425 temperature=301.455 | | Etotal =-11678.243 grad(E)=26.298 E(BOND)=1438.477 E(ANGL)=949.220 | | E(DIHE)=1502.556 E(IMPR)=204.553 E(VDW )=1046.837 E(ELEC)=-16869.909 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=48.188 | | 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 100 steps ----------------------- | E(kin)+E(total)=104.878 E(kin)=27.461 temperature=2.097 | | Etotal =101.593 grad(E)=0.290 E(BOND)=28.244 E(ANGL)=23.190 | | E(DIHE)=9.933 E(IMPR)=16.036 E(VDW )=38.734 E(ELEC)=107.391 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7924.824 E(kin)=3956.412 temperature=302.141 | | Etotal =-11881.235 grad(E)=25.935 E(BOND)=1461.905 E(ANGL)=934.931 | | E(DIHE)=1499.614 E(IMPR)=186.622 E(VDW )=1102.304 E(ELEC)=-17118.656 | | E(HARM)=0.000 E(CDIH)=0.346 E(NCS )=0.000 E(NOE )=51.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7888.003 E(kin)=3937.832 temperature=300.722 | | Etotal =-11825.835 grad(E)=26.035 E(BOND)=1427.206 E(ANGL)=941.165 | | E(DIHE)=1500.477 E(IMPR)=189.926 E(VDW )=1092.713 E(ELEC)=-17026.000 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=45.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.835 E(kin)=16.301 temperature=1.245 | | Etotal =26.103 grad(E)=0.154 E(BOND)=33.413 E(ANGL)=15.476 | | E(DIHE)=3.542 E(IMPR)=9.102 E(VDW )=29.972 E(ELEC)=59.739 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=7.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7783.213 E(kin)=3944.227 temperature=301.210 | | Etotal =-11727.440 grad(E)=26.210 E(BOND)=1434.720 E(ANGL)=946.535 | | E(DIHE)=1501.863 E(IMPR)=199.678 E(VDW )=1062.129 E(ELEC)=-16921.939 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=47.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.818 E(kin)=24.734 temperature=1.889 | | Etotal =109.310 grad(E)=0.281 E(BOND)=30.532 E(ANGL)=21.278 | | E(DIHE)=8.421 E(IMPR)=15.704 E(VDW )=42.040 E(ELEC)=119.551 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=5.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7862.270 E(kin)=3914.275 temperature=298.923 | | Etotal =-11776.545 grad(E)=26.319 E(BOND)=1439.982 E(ANGL)=959.910 | | E(DIHE)=1487.074 E(IMPR)=201.290 E(VDW )=1086.476 E(ELEC)=-16992.232 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=40.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7896.403 E(kin)=3920.012 temperature=299.361 | | Etotal =-11816.415 grad(E)=26.051 E(BOND)=1423.115 E(ANGL)=929.070 | | E(DIHE)=1502.698 E(IMPR)=196.238 E(VDW )=1088.804 E(ELEC)=-17005.346 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=46.864 | | 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)=41.078 E(kin)=28.170 temperature=2.151 | | Etotal =48.214 grad(E)=0.224 E(BOND)=39.256 E(ANGL)=15.675 | | E(DIHE)=6.004 E(IMPR)=10.046 E(VDW )=16.538 E(ELEC)=50.001 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7811.510 E(kin)=3938.174 temperature=300.748 | | Etotal =-11749.684 grad(E)=26.171 E(BOND)=1431.819 E(ANGL)=942.169 | | E(DIHE)=1502.072 E(IMPR)=198.818 E(VDW )=1068.798 E(ELEC)=-16942.791 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=47.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.982 E(kin)=27.698 temperature=2.115 | | Etotal =105.009 grad(E)=0.277 E(BOND)=33.312 E(ANGL)=21.405 | | E(DIHE)=7.895 E(IMPR)=14.574 E(VDW )=39.081 E(ELEC)=112.467 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=5.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00601 -0.01525 0.00400 ang. mom. [amu A/ps] : 136801.71726 79260.01205-127007.98559 kin. ener. [Kcal/mol] : 0.07472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-8033.590 E(kin)=3662.459 temperature=279.692 | | Etotal =-11696.049 grad(E)=26.581 E(BOND)=1425.956 E(ANGL)=986.874 | | E(DIHE)=1487.074 E(IMPR)=268.848 E(VDW )=1086.476 E(ELEC)=-16992.232 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=40.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8475.770 E(kin)=3666.703 temperature=280.017 | | Etotal =-12142.473 grad(E)=25.040 E(BOND)=1346.896 E(ANGL)=879.897 | | E(DIHE)=1498.568 E(IMPR)=203.048 E(VDW )=1173.269 E(ELEC)=-17292.511 | | E(HARM)=0.000 E(CDIH)=0.743 E(NCS )=0.000 E(NOE )=47.617 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8306.124 E(kin)=3655.282 temperature=279.144 | | Etotal =-11961.406 grad(E)=25.761 E(BOND)=1364.505 E(ANGL)=918.423 | | E(DIHE)=1505.493 E(IMPR)=192.282 E(VDW )=1057.558 E(ELEC)=-17049.014 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=47.756 | | 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)=117.972 E(kin)=43.070 temperature=3.289 | | Etotal =102.461 grad(E)=0.481 E(BOND)=39.456 E(ANGL)=28.270 | | E(DIHE)=5.700 E(IMPR)=18.080 E(VDW )=55.854 E(ELEC)=112.661 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=4.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 516840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8670.852 E(kin)=3599.327 temperature=274.871 | | Etotal =-12270.179 grad(E)=24.872 E(BOND)=1361.506 E(ANGL)=843.091 | | E(DIHE)=1504.765 E(IMPR)=184.735 E(VDW )=1241.716 E(ELEC)=-17453.891 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=46.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8599.159 E(kin)=3622.939 temperature=276.674 | | Etotal =-12222.098 grad(E)=25.251 E(BOND)=1342.021 E(ANGL)=892.422 | | E(DIHE)=1506.483 E(IMPR)=184.571 E(VDW )=1186.419 E(ELEC)=-17386.237 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=50.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.691 E(kin)=32.912 temperature=2.513 | | Etotal =58.394 grad(E)=0.332 E(BOND)=35.750 E(ANGL)=23.265 | | E(DIHE)=6.619 E(IMPR)=7.959 E(VDW )=28.174 E(ELEC)=49.948 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8452.641 E(kin)=3639.111 temperature=277.909 | | Etotal =-12091.752 grad(E)=25.506 E(BOND)=1353.263 E(ANGL)=905.423 | | E(DIHE)=1505.988 E(IMPR)=188.426 E(VDW )=1121.989 E(ELEC)=-17217.625 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=49.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.803 E(kin)=41.601 temperature=3.177 | | Etotal =154.739 grad(E)=0.486 E(BOND)=39.291 E(ANGL)=28.970 | | E(DIHE)=6.197 E(IMPR)=14.491 E(VDW )=78.154 E(ELEC)=189.798 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8708.304 E(kin)=3667.636 temperature=280.088 | | Etotal =-12375.941 grad(E)=24.532 E(BOND)=1333.454 E(ANGL)=863.745 | | E(DIHE)=1505.657 E(IMPR)=169.179 E(VDW )=1181.671 E(ELEC)=-17477.730 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=46.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8660.181 E(kin)=3607.317 temperature=275.481 | | Etotal =-12267.499 grad(E)=25.142 E(BOND)=1329.321 E(ANGL)=887.704 | | E(DIHE)=1499.589 E(IMPR)=198.785 E(VDW )=1179.413 E(ELEC)=-17409.240 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=44.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.633 E(kin)=38.450 temperature=2.936 | | Etotal =55.359 grad(E)=0.279 E(BOND)=32.265 E(ANGL)=23.077 | | E(DIHE)=7.166 E(IMPR)=11.453 E(VDW )=35.951 E(ELEC)=61.109 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=2.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8521.821 E(kin)=3628.513 temperature=277.100 | | Etotal =-12150.334 grad(E)=25.385 E(BOND)=1345.282 E(ANGL)=899.517 | | E(DIHE)=1503.855 E(IMPR)=191.879 E(VDW )=1141.130 E(ELEC)=-17281.497 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=47.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.803 E(kin)=43.257 temperature=3.303 | | Etotal =154.428 grad(E)=0.461 E(BOND)=38.776 E(ANGL)=28.404 | | E(DIHE)=7.199 E(IMPR)=14.407 E(VDW )=72.357 E(ELEC)=182.810 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8733.900 E(kin)=3570.949 temperature=272.704 | | Etotal =-12304.848 grad(E)=25.085 E(BOND)=1340.838 E(ANGL)=895.482 | | E(DIHE)=1500.155 E(IMPR)=191.060 E(VDW )=1090.875 E(ELEC)=-17372.196 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=46.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8742.291 E(kin)=3602.241 temperature=275.094 | | Etotal =-12344.532 grad(E)=25.020 E(BOND)=1326.588 E(ANGL)=876.703 | | E(DIHE)=1501.531 E(IMPR)=184.871 E(VDW )=1133.283 E(ELEC)=-17419.639 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=50.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.564 E(kin)=22.639 temperature=1.729 | | Etotal =24.333 grad(E)=0.254 E(BOND)=25.916 E(ANGL)=20.335 | | E(DIHE)=5.077 E(IMPR)=11.272 E(VDW )=29.007 E(ELEC)=37.101 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8576.939 E(kin)=3621.945 temperature=276.598 | | Etotal =-12198.884 grad(E)=25.293 E(BOND)=1340.609 E(ANGL)=893.813 | | E(DIHE)=1503.274 E(IMPR)=190.127 E(VDW )=1139.168 E(ELEC)=-17316.033 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=48.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.351 E(kin)=40.755 temperature=3.112 | | Etotal =158.446 grad(E)=0.448 E(BOND)=36.893 E(ANGL)=28.391 | | E(DIHE)=6.806 E(IMPR)=14.023 E(VDW )=64.410 E(ELEC)=170.255 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00007 -0.03588 0.00728 ang. mom. [amu A/ps] : 51396.02181 -58394.59017 -81953.90806 kin. ener. [Kcal/mol] : 0.35182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9018.920 E(kin)=3210.548 temperature=245.181 | | Etotal =-12229.468 grad(E)=25.466 E(BOND)=1325.926 E(ANGL)=921.579 | | E(DIHE)=1500.155 E(IMPR)=255.256 E(VDW )=1090.875 E(ELEC)=-17372.196 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=46.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9402.353 E(kin)=3272.470 temperature=249.910 | | Etotal =-12674.822 grad(E)=24.465 E(BOND)=1319.919 E(ANGL)=841.716 | | E(DIHE)=1505.864 E(IMPR)=196.085 E(VDW )=1289.571 E(ELEC)=-17880.647 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=48.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9218.337 E(kin)=3321.911 temperature=253.686 | | Etotal =-12540.248 grad(E)=24.612 E(BOND)=1299.809 E(ANGL)=838.836 | | E(DIHE)=1501.174 E(IMPR)=189.805 E(VDW )=1170.346 E(ELEC)=-17593.644 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=51.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.621 E(kin)=30.492 temperature=2.329 | | Etotal =119.502 grad(E)=0.311 E(BOND)=28.547 E(ANGL)=22.283 | | E(DIHE)=5.653 E(IMPR)=17.498 E(VDW )=63.160 E(ELEC)=157.173 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=5.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9507.467 E(kin)=3302.002 temperature=252.165 | | Etotal =-12809.469 grad(E)=23.847 E(BOND)=1280.615 E(ANGL)=805.488 | | E(DIHE)=1482.828 E(IMPR)=167.329 E(VDW )=1281.471 E(ELEC)=-17890.954 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=61.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9470.574 E(kin)=3286.442 temperature=250.977 | | Etotal =-12757.017 grad(E)=24.138 E(BOND)=1277.169 E(ANGL)=818.966 | | E(DIHE)=1495.946 E(IMPR)=181.304 E(VDW )=1253.419 E(ELEC)=-17836.296 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=50.437 | | 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)=32.238 E(kin)=18.674 temperature=1.426 | | Etotal =31.425 grad(E)=0.166 E(BOND)=26.239 E(ANGL)=17.489 | | E(DIHE)=9.263 E(IMPR)=7.969 E(VDW )=36.312 E(ELEC)=42.205 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=5.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9344.456 E(kin)=3304.177 temperature=252.331 | | Etotal =-12648.632 grad(E)=24.375 E(BOND)=1288.489 E(ANGL)=828.901 | | E(DIHE)=1498.560 E(IMPR)=185.555 E(VDW )=1211.883 E(ELEC)=-17714.970 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=50.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.737 E(kin)=30.883 temperature=2.358 | | Etotal =139.217 grad(E)=0.344 E(BOND)=29.662 E(ANGL)=22.358 | | E(DIHE)=8.106 E(IMPR)=14.245 E(VDW )=66.175 E(ELEC)=167.220 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=5.187 | | 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 521821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9467.620 E(kin)=3289.766 temperature=251.231 | | Etotal =-12757.386 grad(E)=23.895 E(BOND)=1277.590 E(ANGL)=800.350 | | E(DIHE)=1505.999 E(IMPR)=175.372 E(VDW )=1275.463 E(ELEC)=-17841.778 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=48.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9497.091 E(kin)=3268.312 temperature=249.592 | | Etotal =-12765.403 grad(E)=24.053 E(BOND)=1270.865 E(ANGL)=812.353 | | E(DIHE)=1496.534 E(IMPR)=179.260 E(VDW )=1271.277 E(ELEC)=-17848.217 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=50.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.143 E(kin)=22.456 temperature=1.715 | | Etotal =30.850 grad(E)=0.260 E(BOND)=25.058 E(ANGL)=16.798 | | E(DIHE)=5.635 E(IMPR)=5.789 E(VDW )=12.864 E(ELEC)=25.422 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=4.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9395.334 E(kin)=3292.222 temperature=251.418 | | Etotal =-12687.556 grad(E)=24.268 E(BOND)=1282.615 E(ANGL)=823.385 | | E(DIHE)=1497.885 E(IMPR)=183.457 E(VDW )=1231.681 E(ELEC)=-17759.386 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=50.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.859 E(kin)=33.011 temperature=2.521 | | Etotal =127.547 grad(E)=0.353 E(BOND)=29.409 E(ANGL)=22.095 | | E(DIHE)=7.437 E(IMPR)=12.460 E(VDW )=61.307 E(ELEC)=151.005 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=5.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9528.373 E(kin)=3250.501 temperature=248.232 | | Etotal =-12778.874 grad(E)=24.326 E(BOND)=1266.087 E(ANGL)=820.627 | | E(DIHE)=1493.855 E(IMPR)=184.380 E(VDW )=1130.611 E(ELEC)=-17728.999 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=53.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9499.729 E(kin)=3281.065 temperature=250.566 | | Etotal =-12780.794 grad(E)=24.019 E(BOND)=1264.323 E(ANGL)=803.153 | | E(DIHE)=1497.783 E(IMPR)=185.168 E(VDW )=1171.416 E(ELEC)=-17753.506 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=49.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.808 E(kin)=22.878 temperature=1.747 | | Etotal =31.262 grad(E)=0.310 E(BOND)=21.715 E(ANGL)=18.053 | | E(DIHE)=5.011 E(IMPR)=8.212 E(VDW )=50.057 E(ELEC)=39.539 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9421.433 E(kin)=3289.433 temperature=251.205 | | Etotal =-12710.865 grad(E)=24.206 E(BOND)=1278.042 E(ANGL)=818.327 | | E(DIHE)=1497.859 E(IMPR)=183.885 E(VDW )=1216.614 E(ELEC)=-17757.916 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=50.512 | | 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)=134.646 E(kin)=31.169 temperature=2.380 | | Etotal =118.640 grad(E)=0.359 E(BOND)=28.797 E(ANGL)=22.899 | | E(DIHE)=6.911 E(IMPR)=11.569 E(VDW )=64.236 E(ELEC)=132.285 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.06071 0.05011 0.01341 ang. mom. [amu A/ps] : -47795.53203 -23192.41089 4012.42595 kin. ener. [Kcal/mol] : 1.67380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-9784.507 E(kin)=2922.066 temperature=223.151 | | Etotal =-12706.572 grad(E)=24.922 E(BOND)=1252.421 E(ANGL)=845.311 | | E(DIHE)=1493.855 E(IMPR)=245.664 E(VDW )=1130.611 E(ELEC)=-17728.999 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=53.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10154.622 E(kin)=2977.800 temperature=227.407 | | Etotal =-13132.423 grad(E)=23.576 E(BOND)=1226.707 E(ANGL)=780.117 | | E(DIHE)=1500.652 E(IMPR)=174.445 E(VDW )=1260.474 E(ELEC)=-18125.516 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=49.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9989.360 E(kin)=2992.175 temperature=228.505 | | Etotal =-12981.535 grad(E)=23.929 E(BOND)=1237.126 E(ANGL)=782.536 | | E(DIHE)=1502.660 E(IMPR)=185.677 E(VDW )=1178.647 E(ELEC)=-17924.126 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=54.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.950 E(kin)=22.449 temperature=1.714 | | Etotal =109.559 grad(E)=0.314 E(BOND)=18.380 E(ANGL)=19.026 | | E(DIHE)=5.984 E(IMPR)=17.141 E(VDW )=41.192 E(ELEC)=123.070 | | E(HARM)=0.000 E(CDIH)=0.797 E(NCS )=0.000 E(NOE )=5.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10286.518 E(kin)=2959.593 temperature=226.016 | | Etotal =-13246.111 grad(E)=23.167 E(BOND)=1215.617 E(ANGL)=738.486 | | E(DIHE)=1494.797 E(IMPR)=165.347 E(VDW )=1353.734 E(ELEC)=-18267.046 | | E(HARM)=0.000 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=51.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10233.253 E(kin)=2961.869 temperature=226.190 | | Etotal =-13195.122 grad(E)=23.462 E(BOND)=1224.864 E(ANGL)=767.424 | | E(DIHE)=1496.330 E(IMPR)=164.820 E(VDW )=1307.312 E(ELEC)=-18207.226 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=49.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.986 E(kin)=15.593 temperature=1.191 | | Etotal =33.872 grad(E)=0.157 E(BOND)=19.059 E(ANGL)=18.522 | | E(DIHE)=3.755 E(IMPR)=6.309 E(VDW )=27.832 E(ELEC)=51.420 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=2.694 | | 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)=-10111.306 E(kin)=2977.022 temperature=227.347 | | Etotal =-13088.329 grad(E)=23.695 E(BOND)=1230.995 E(ANGL)=774.980 | | E(DIHE)=1499.495 E(IMPR)=175.248 E(VDW )=1242.979 E(ELEC)=-18065.676 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=51.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.523 E(kin)=24.559 temperature=1.876 | | Etotal =134.090 grad(E)=0.341 E(BOND)=19.700 E(ANGL)=20.239 | | E(DIHE)=5.914 E(IMPR)=16.600 E(VDW )=73.310 E(ELEC)=170.093 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10342.095 E(kin)=2969.891 temperature=226.803 | | Etotal =-13311.986 grad(E)=23.234 E(BOND)=1209.087 E(ANGL)=763.516 | | E(DIHE)=1489.476 E(IMPR)=164.406 E(VDW )=1335.979 E(ELEC)=-18321.310 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=44.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10334.715 E(kin)=2953.254 temperature=225.532 | | Etotal =-13287.968 grad(E)=23.267 E(BOND)=1215.583 E(ANGL)=756.979 | | E(DIHE)=1498.597 E(IMPR)=170.784 E(VDW )=1309.414 E(ELEC)=-18288.294 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=47.250 | | 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)=28.648 E(kin)=24.918 temperature=1.903 | | Etotal =32.764 grad(E)=0.221 E(BOND)=17.572 E(ANGL)=12.859 | | E(DIHE)=3.520 E(IMPR)=7.807 E(VDW )=25.670 E(ELEC)=32.975 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10185.776 E(kin)=2969.099 temperature=226.742 | | Etotal =-13154.875 grad(E)=23.553 E(BOND)=1225.858 E(ANGL)=768.980 | | E(DIHE)=1499.196 E(IMPR)=173.760 E(VDW )=1265.124 E(ELEC)=-18139.882 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=50.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.079 E(kin)=27.104 temperature=2.070 | | Etotal =145.607 grad(E)=0.367 E(BOND)=20.358 E(ANGL)=20.005 | | E(DIHE)=5.256 E(IMPR)=14.438 E(VDW )=69.162 E(ELEC)=175.109 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10403.335 E(kin)=2921.165 temperature=223.082 | | Etotal =-13324.500 grad(E)=23.411 E(BOND)=1212.739 E(ANGL)=740.054 | | E(DIHE)=1498.588 E(IMPR)=174.294 E(VDW )=1341.020 E(ELEC)=-18344.880 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=52.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10374.859 E(kin)=2953.474 temperature=225.549 | | Etotal =-13328.333 grad(E)=23.188 E(BOND)=1209.738 E(ANGL)=752.360 | | E(DIHE)=1489.446 E(IMPR)=167.494 E(VDW )=1321.837 E(ELEC)=-18322.656 | | E(HARM)=0.000 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=51.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.954 E(kin)=21.561 temperature=1.647 | | Etotal =29.976 grad(E)=0.209 E(BOND)=19.343 E(ANGL)=12.030 | | E(DIHE)=4.065 E(IMPR)=7.921 E(VDW )=12.265 E(ELEC)=39.433 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=3.533 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10233.047 E(kin)=2965.193 temperature=226.444 | | Etotal =-13198.240 grad(E)=23.461 E(BOND)=1221.828 E(ANGL)=764.825 | | E(DIHE)=1496.759 E(IMPR)=172.194 E(VDW )=1279.303 E(ELEC)=-18185.576 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=50.701 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.904 E(kin)=26.701 temperature=2.039 | | Etotal =147.537 grad(E)=0.370 E(BOND)=21.286 E(ANGL)=19.701 | | E(DIHE)=6.532 E(IMPR)=13.394 E(VDW )=65.025 E(ELEC)=172.191 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=4.717 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00535 -0.01694 0.01959 ang. mom. [amu A/ps] : -2876.29007 66643.65765 31877.66130 kin. ener. [Kcal/mol] : 0.18362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-10704.297 E(kin)=2598.503 temperature=198.441 | | Etotal =-13302.800 grad(E)=23.546 E(BOND)=1199.383 E(ANGL)=763.178 | | E(DIHE)=1498.588 E(IMPR)=186.226 E(VDW )=1341.020 E(ELEC)=-18344.880 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=52.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10976.989 E(kin)=2671.342 temperature=204.003 | | Etotal =-13648.331 grad(E)=22.315 E(BOND)=1123.935 E(ANGL)=724.706 | | E(DIHE)=1488.740 E(IMPR)=167.611 E(VDW )=1315.966 E(ELEC)=-18524.040 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=51.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10870.330 E(kin)=2653.603 temperature=202.649 | | Etotal =-13523.932 grad(E)=22.514 E(BOND)=1164.413 E(ANGL)=720.680 | | E(DIHE)=1492.016 E(IMPR)=157.796 E(VDW )=1277.200 E(ELEC)=-18390.781 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=52.900 | | 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 50 steps ----------------------- | E(kin)+E(total)=78.334 E(kin)=28.553 temperature=2.181 | | Etotal =70.409 grad(E)=0.300 E(BOND)=25.581 E(ANGL)=19.075 | | E(DIHE)=3.650 E(IMPR)=6.043 E(VDW )=23.536 E(ELEC)=54.368 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=3.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11122.690 E(kin)=2616.631 temperature=199.825 | | Etotal =-13739.321 grad(E)=21.984 E(BOND)=1162.073 E(ANGL)=704.118 | | E(DIHE)=1495.186 E(IMPR)=144.796 E(VDW )=1488.607 E(ELEC)=-18782.275 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=46.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11055.956 E(kin)=2635.218 temperature=201.245 | | Etotal =-13691.174 grad(E)=22.131 E(BOND)=1146.411 E(ANGL)=694.471 | | E(DIHE)=1492.477 E(IMPR)=160.756 E(VDW )=1374.851 E(ELEC)=-18611.995 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=50.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.206 E(kin)=19.806 temperature=1.512 | | Etotal =36.805 grad(E)=0.198 E(BOND)=16.185 E(ANGL)=9.658 | | E(DIHE)=3.617 E(IMPR)=8.108 E(VDW )=60.927 E(ELEC)=87.929 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10963.143 E(kin)=2644.410 temperature=201.947 | | Etotal =-13607.553 grad(E)=22.322 E(BOND)=1155.412 E(ANGL)=707.576 | | E(DIHE)=1492.246 E(IMPR)=159.276 E(VDW )=1326.026 E(ELEC)=-18501.388 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=51.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.606 E(kin)=26.235 temperature=2.003 | | Etotal =100.739 grad(E)=0.318 E(BOND)=23.220 E(ANGL)=20.007 | | E(DIHE)=3.641 E(IMPR)=7.302 E(VDW )=67.209 E(ELEC)=132.581 | | E(HARM)=0.000 E(CDIH)=0.947 E(NCS )=0.000 E(NOE )=3.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11178.540 E(kin)=2654.672 temperature=202.730 | | Etotal =-13833.212 grad(E)=21.993 E(BOND)=1131.123 E(ANGL)=673.383 | | E(DIHE)=1485.108 E(IMPR)=149.923 E(VDW )=1416.643 E(ELEC)=-18739.324 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=49.076 | | 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)=-11150.769 E(kin)=2627.182 temperature=200.631 | | Etotal =-13777.951 grad(E)=21.938 E(BOND)=1149.891 E(ANGL)=687.305 | | E(DIHE)=1492.749 E(IMPR)=150.202 E(VDW )=1450.884 E(ELEC)=-18759.960 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=49.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.145 E(kin)=23.398 temperature=1.787 | | Etotal =26.151 grad(E)=0.158 E(BOND)=14.594 E(ANGL)=14.345 | | E(DIHE)=4.275 E(IMPR)=8.739 E(VDW )=32.163 E(ELEC)=45.189 | | E(HARM)=0.000 E(CDIH)=0.787 E(NCS )=0.000 E(NOE )=3.315 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11025.685 E(kin)=2638.668 temperature=201.508 | | Etotal =-13664.352 grad(E)=22.194 E(BOND)=1153.572 E(ANGL)=700.819 | | E(DIHE)=1492.414 E(IMPR)=156.251 E(VDW )=1367.645 E(ELEC)=-18587.579 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=50.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.671 E(kin)=26.595 temperature=2.031 | | Etotal =115.957 grad(E)=0.329 E(BOND)=20.910 E(ANGL)=20.658 | | E(DIHE)=3.871 E(IMPR)=8.905 E(VDW )=82.586 E(ELEC)=165.096 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=3.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11125.762 E(kin)=2609.834 temperature=199.306 | | Etotal =-13735.596 grad(E)=22.024 E(BOND)=1148.395 E(ANGL)=687.504 | | E(DIHE)=1489.123 E(IMPR)=154.251 E(VDW )=1413.767 E(ELEC)=-18681.242 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=51.022 | | 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)=-11160.570 E(kin)=2610.977 temperature=199.393 | | Etotal =-13771.547 grad(E)=21.903 E(BOND)=1139.980 E(ANGL)=680.210 | | E(DIHE)=1489.217 E(IMPR)=154.639 E(VDW )=1410.151 E(ELEC)=-18699.177 | | E(HARM)=0.000 E(CDIH)=1.240 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.081 E(kin)=11.749 temperature=0.897 | | Etotal =27.177 grad(E)=0.148 E(BOND)=8.047 E(ANGL)=13.428 | | E(DIHE)=3.587 E(IMPR)=5.735 E(VDW )=6.553 E(ELEC)=22.827 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=2.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11059.406 E(kin)=2631.745 temperature=200.979 | | Etotal =-13691.151 grad(E)=22.121 E(BOND)=1150.174 E(ANGL)=695.666 | | E(DIHE)=1491.615 E(IMPR)=155.848 E(VDW )=1378.272 E(ELEC)=-18615.478 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=51.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.862 E(kin)=26.622 temperature=2.033 | | Etotal =111.461 grad(E)=0.321 E(BOND)=19.461 E(ANGL)=21.090 | | E(DIHE)=4.046 E(IMPR)=8.257 E(VDW )=73.925 E(ELEC)=151.354 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=3.382 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00659 -0.00114 -0.01271 ang. mom. [amu A/ps] : 27961.60318 -77069.34938 -82906.73500 kin. ener. [Kcal/mol] : 0.05416 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-11378.266 E(kin)=2343.119 temperature=178.938 | | Etotal =-13721.385 grad(E)=22.073 E(BOND)=1136.443 E(ANGL)=709.203 | | E(DIHE)=1489.123 E(IMPR)=158.713 E(VDW )=1413.767 E(ELEC)=-18681.242 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=51.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11860.601 E(kin)=2357.535 temperature=180.039 | | Etotal =-14218.136 grad(E)=20.378 E(BOND)=1051.153 E(ANGL)=617.062 | | E(DIHE)=1487.996 E(IMPR)=143.538 E(VDW )=1479.811 E(ELEC)=-19049.464 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=50.782 | | 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)=-11659.157 E(kin)=2350.826 temperature=179.526 | | Etotal =-14009.983 grad(E)=21.002 E(BOND)=1084.310 E(ANGL)=655.486 | | E(DIHE)=1489.784 E(IMPR)=144.205 E(VDW )=1433.546 E(ELEC)=-18868.556 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=49.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.177 E(kin)=24.776 temperature=1.892 | | Etotal =122.517 grad(E)=0.322 E(BOND)=23.716 E(ANGL)=19.956 | | E(DIHE)=2.693 E(IMPR)=5.890 E(VDW )=19.088 E(ELEC)=108.709 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=2.250 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 536949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11904.898 E(kin)=2279.557 temperature=174.084 | | Etotal =-14184.455 grad(E)=20.549 E(BOND)=1086.199 E(ANGL)=639.870 | | E(DIHE)=1476.711 E(IMPR)=140.316 E(VDW )=1506.800 E(ELEC)=-19082.424 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=45.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11899.982 E(kin)=2295.066 temperature=175.268 | | Etotal =-14195.047 grad(E)=20.497 E(BOND)=1066.514 E(ANGL)=627.900 | | E(DIHE)=1484.217 E(IMPR)=137.393 E(VDW )=1500.613 E(ELEC)=-19059.992 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=46.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.524 E(kin)=14.263 temperature=1.089 | | Etotal =14.184 grad(E)=0.104 E(BOND)=21.116 E(ANGL)=10.632 | | E(DIHE)=4.996 E(IMPR)=6.595 E(VDW )=17.473 E(ELEC)=22.547 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=2.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11779.569 E(kin)=2322.946 temperature=177.397 | | Etotal =-14102.515 grad(E)=20.750 E(BOND)=1075.412 E(ANGL)=641.693 | | E(DIHE)=1487.000 E(IMPR)=140.799 E(VDW )=1467.080 E(ELEC)=-18964.274 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=48.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.837 E(kin)=34.438 temperature=2.630 | | Etotal =127.153 grad(E)=0.348 E(BOND)=24.152 E(ANGL)=21.116 | | E(DIHE)=4.884 E(IMPR)=7.120 E(VDW )=38.201 E(ELEC)=123.794 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11895.209 E(kin)=2310.267 temperature=176.429 | | Etotal =-14205.477 grad(E)=20.351 E(BOND)=1056.021 E(ANGL)=622.944 | | E(DIHE)=1490.112 E(IMPR)=146.158 E(VDW )=1447.090 E(ELEC)=-19017.891 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=48.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11893.924 E(kin)=2291.129 temperature=174.967 | | Etotal =-14185.053 grad(E)=20.463 E(BOND)=1058.542 E(ANGL)=628.729 | | E(DIHE)=1483.533 E(IMPR)=141.764 E(VDW )=1449.626 E(ELEC)=-18998.441 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=49.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.787 E(kin)=13.767 temperature=1.051 | | Etotal =15.241 grad(E)=0.135 E(BOND)=19.719 E(ANGL)=10.147 | | E(DIHE)=4.363 E(IMPR)=4.604 E(VDW )=16.411 E(ELEC)=27.943 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=3.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11817.688 E(kin)=2312.340 temperature=176.587 | | Etotal =-14130.028 grad(E)=20.654 E(BOND)=1069.789 E(ANGL)=637.372 | | E(DIHE)=1485.845 E(IMPR)=141.121 E(VDW )=1461.262 E(ELEC)=-18975.663 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=48.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.531 E(kin)=32.845 temperature=2.508 | | Etotal =111.220 grad(E)=0.324 E(BOND)=24.119 E(ANGL)=19.208 | | E(DIHE)=4.992 E(IMPR)=6.408 E(VDW )=33.620 E(ELEC)=103.616 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=2.901 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11930.397 E(kin)=2295.383 temperature=175.292 | | Etotal =-14225.780 grad(E)=20.207 E(BOND)=1079.535 E(ANGL)=591.359 | | E(DIHE)=1493.061 E(IMPR)=143.994 E(VDW )=1455.937 E(ELEC)=-19048.709 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=57.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11912.134 E(kin)=2295.479 temperature=175.300 | | Etotal =-14207.613 grad(E)=20.348 E(BOND)=1060.014 E(ANGL)=628.443 | | E(DIHE)=1489.167 E(IMPR)=138.222 E(VDW )=1454.207 E(ELEC)=-19031.050 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=51.976 | | 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)=10.806 E(kin)=15.837 temperature=1.209 | | Etotal =18.149 grad(E)=0.121 E(BOND)=22.846 E(ANGL)=16.764 | | E(DIHE)=3.510 E(IMPR)=7.670 E(VDW )=5.605 E(ELEC)=21.614 | | E(HARM)=0.000 E(CDIH)=0.474 E(NCS )=0.000 E(NOE )=2.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11841.299 E(kin)=2308.125 temperature=176.265 | | Etotal =-14149.424 grad(E)=20.578 E(BOND)=1067.345 E(ANGL)=635.139 | | E(DIHE)=1486.675 E(IMPR)=140.396 E(VDW )=1459.498 E(ELEC)=-18989.510 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=49.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.046 E(kin)=30.415 temperature=2.323 | | Etotal =102.413 grad(E)=0.316 E(BOND)=24.181 E(ANGL)=19.024 | | E(DIHE)=4.883 E(IMPR)=6.862 E(VDW )=29.410 E(ELEC)=93.511 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=3.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00725 -0.01066 0.00484 ang. mom. [amu A/ps] : 66139.14188 30648.74114-161451.79297 kin. ener. [Kcal/mol] : 0.04979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-12265.067 E(kin)=1943.188 temperature=148.396 | | Etotal =-14208.255 grad(E)=20.284 E(BOND)=1073.776 E(ANGL)=610.297 | | E(DIHE)=1493.061 E(IMPR)=148.341 E(VDW )=1455.937 E(ELEC)=-19048.709 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=57.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12618.185 E(kin)=1991.884 temperature=152.115 | | Etotal =-14610.069 grad(E)=18.826 E(BOND)=1023.412 E(ANGL)=566.083 | | E(DIHE)=1486.916 E(IMPR)=132.701 E(VDW )=1529.681 E(ELEC)=-19397.822 | | E(HARM)=0.000 E(CDIH)=0.437 E(NCS )=0.000 E(NOE )=48.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12459.985 E(kin)=2008.051 temperature=153.350 | | Etotal =-14468.037 grad(E)=19.221 E(BOND)=1008.761 E(ANGL)=579.407 | | E(DIHE)=1488.713 E(IMPR)=133.181 E(VDW )=1491.379 E(ELEC)=-19222.867 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=52.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.181 E(kin)=19.005 temperature=1.451 | | Etotal =102.913 grad(E)=0.301 E(BOND)=23.967 E(ANGL)=17.853 | | E(DIHE)=3.387 E(IMPR)=4.970 E(VDW )=20.505 E(ELEC)=100.396 | | E(HARM)=0.000 E(CDIH)=0.784 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 539848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12671.984 E(kin)=1962.215 temperature=149.849 | | Etotal =-14634.199 grad(E)=18.800 E(BOND)=1023.936 E(ANGL)=561.829 | | E(DIHE)=1482.855 E(IMPR)=132.940 E(VDW )=1542.148 E(ELEC)=-19424.116 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=43.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12648.143 E(kin)=1969.966 temperature=150.441 | | Etotal =-14618.109 grad(E)=18.840 E(BOND)=991.622 E(ANGL)=560.825 | | E(DIHE)=1488.682 E(IMPR)=126.367 E(VDW )=1558.617 E(ELEC)=-19395.749 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=50.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.103 E(kin)=14.358 temperature=1.097 | | Etotal =17.542 grad(E)=0.229 E(BOND)=18.385 E(ANGL)=11.773 | | E(DIHE)=2.932 E(IMPR)=5.407 E(VDW )=11.519 E(ELEC)=19.913 | | E(HARM)=0.000 E(CDIH)=0.558 E(NCS )=0.000 E(NOE )=3.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12554.064 E(kin)=1989.009 temperature=151.895 | | Etotal =-14543.073 grad(E)=19.031 E(BOND)=1000.191 E(ANGL)=570.116 | | E(DIHE)=1488.697 E(IMPR)=129.774 E(VDW )=1524.998 E(ELEC)=-19309.308 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=51.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.403 E(kin)=25.422 temperature=1.941 | | Etotal =105.261 grad(E)=0.328 E(BOND)=23.014 E(ANGL)=17.748 | | E(DIHE)=3.168 E(IMPR)=6.211 E(VDW )=37.508 E(ELEC)=112.739 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=4.076 | | 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 540966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12699.979 E(kin)=1966.285 temperature=150.160 | | Etotal =-14666.264 grad(E)=18.859 E(BOND)=981.263 E(ANGL)=549.882 | | E(DIHE)=1489.149 E(IMPR)=138.161 E(VDW )=1587.691 E(ELEC)=-19461.325 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=48.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12696.570 E(kin)=1967.872 temperature=150.281 | | Etotal =-14664.442 grad(E)=18.762 E(BOND)=991.577 E(ANGL)=556.077 | | E(DIHE)=1486.459 E(IMPR)=127.535 E(VDW )=1558.067 E(ELEC)=-19432.438 | | E(HARM)=0.000 E(CDIH)=1.284 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 50 steps ----------------------- | E(kin)+E(total)=13.949 E(kin)=13.129 temperature=1.003 | | Etotal =16.483 grad(E)=0.189 E(BOND)=18.314 E(ANGL)=11.357 | | E(DIHE)=3.465 E(IMPR)=7.516 E(VDW )=10.048 E(ELEC)=20.316 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=2.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12601.566 E(kin)=1981.963 temperature=151.357 | | Etotal =-14583.529 grad(E)=18.941 E(BOND)=997.320 E(ANGL)=565.436 | | E(DIHE)=1487.951 E(IMPR)=129.028 E(VDW )=1536.021 E(ELEC)=-19350.351 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=49.855 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.690 E(kin)=24.240 temperature=1.851 | | Etotal =103.685 grad(E)=0.316 E(BOND)=21.941 E(ANGL)=17.228 | | E(DIHE)=3.436 E(IMPR)=6.758 E(VDW )=34.850 E(ELEC)=109.453 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=4.224 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12707.838 E(kin)=1985.177 temperature=151.603 | | Etotal =-14693.015 grad(E)=18.638 E(BOND)=981.527 E(ANGL)=556.561 | | E(DIHE)=1491.459 E(IMPR)=117.862 E(VDW )=1608.252 E(ELEC)=-19500.120 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=50.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12695.787 E(kin)=1965.566 temperature=150.105 | | Etotal =-14661.352 grad(E)=18.776 E(BOND)=993.033 E(ANGL)=554.755 | | E(DIHE)=1489.789 E(IMPR)=128.842 E(VDW )=1603.644 E(ELEC)=-19481.119 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=48.619 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.207 E(kin)=12.524 temperature=0.956 | | Etotal =15.582 grad(E)=0.162 E(BOND)=10.428 E(ANGL)=10.438 | | E(DIHE)=1.754 E(IMPR)=6.213 E(VDW )=7.708 E(ELEC)=19.333 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=4.544 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12625.121 E(kin)=1977.864 temperature=151.044 | | Etotal =-14602.985 grad(E)=18.900 E(BOND)=996.248 E(ANGL)=562.766 | | E(DIHE)=1488.411 E(IMPR)=128.981 E(VDW )=1552.927 E(ELEC)=-19383.043 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=49.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.295 E(kin)=23.029 temperature=1.759 | | Etotal =96.225 grad(E)=0.294 E(BOND)=19.791 E(ANGL)=16.469 | | E(DIHE)=3.202 E(IMPR)=6.626 E(VDW )=42.228 E(ELEC)=110.836 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=4.340 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.02817 0.00530 0.00261 ang. mom. [amu A/ps] :-113155.79621 -5567.08811 -33953.90695 kin. ener. [Kcal/mol] : 0.21749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-13069.651 E(kin)=1601.810 temperature=122.326 | | Etotal =-14671.461 grad(E)=18.770 E(BOND)=981.527 E(ANGL)=575.481 | | E(DIHE)=1491.459 E(IMPR)=120.496 E(VDW )=1608.252 E(ELEC)=-19500.120 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=50.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13390.285 E(kin)=1662.396 temperature=126.953 | | Etotal =-15052.681 grad(E)=17.599 E(BOND)=924.644 E(ANGL)=482.343 | | E(DIHE)=1490.995 E(IMPR)=122.221 E(VDW )=1602.803 E(ELEC)=-19726.011 | | E(HARM)=0.000 E(CDIH)=0.133 E(NCS )=0.000 E(NOE )=50.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13240.454 E(kin)=1677.301 temperature=128.091 | | Etotal =-14917.755 grad(E)=17.890 E(BOND)=945.846 E(ANGL)=520.690 | | E(DIHE)=1487.404 E(IMPR)=124.957 E(VDW )=1569.607 E(ELEC)=-19614.340 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=47.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.780 E(kin)=19.620 temperature=1.498 | | Etotal =102.666 grad(E)=0.362 E(BOND)=20.205 E(ANGL)=21.020 | | E(DIHE)=2.807 E(IMPR)=3.731 E(VDW )=25.269 E(ELEC)=89.242 | | E(HARM)=0.000 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13453.102 E(kin)=1655.953 temperature=126.461 | | Etotal =-15109.055 grad(E)=17.202 E(BOND)=945.319 E(ANGL)=490.011 | | E(DIHE)=1486.298 E(IMPR)=117.513 E(VDW )=1688.098 E(ELEC)=-19886.064 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=49.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13419.499 E(kin)=1644.012 temperature=125.549 | | Etotal =-15063.510 grad(E)=17.425 E(BOND)=930.889 E(ANGL)=503.293 | | E(DIHE)=1484.622 E(IMPR)=119.218 E(VDW )=1654.976 E(ELEC)=-19806.615 | | E(HARM)=0.000 E(CDIH)=0.880 E(NCS )=0.000 E(NOE )=49.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.746 E(kin)=13.568 temperature=1.036 | | Etotal =20.427 grad(E)=0.139 E(BOND)=15.964 E(ANGL)=12.147 | | E(DIHE)=3.827 E(IMPR)=4.998 E(VDW )=30.801 E(ELEC)=50.216 | | E(HARM)=0.000 E(CDIH)=0.515 E(NCS )=0.000 E(NOE )=2.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13329.976 E(kin)=1660.656 temperature=126.820 | | Etotal =-14990.633 grad(E)=17.657 E(BOND)=938.367 E(ANGL)=511.992 | | E(DIHE)=1486.013 E(IMPR)=122.087 E(VDW )=1612.291 E(ELEC)=-19710.478 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=48.231 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.515 E(kin)=23.697 temperature=1.810 | | Etotal =103.874 grad(E)=0.360 E(BOND)=19.684 E(ANGL)=19.245 | | E(DIHE)=3.633 E(IMPR)=5.261 E(VDW )=51.142 E(ELEC)=120.355 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=4.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13444.350 E(kin)=1642.984 temperature=125.470 | | Etotal =-15087.334 grad(E)=17.508 E(BOND)=955.062 E(ANGL)=511.603 | | E(DIHE)=1485.775 E(IMPR)=119.084 E(VDW )=1675.874 E(ELEC)=-19880.837 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=44.098 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13448.083 E(kin)=1635.622 temperature=124.908 | | Etotal =-15083.705 grad(E)=17.363 E(BOND)=931.415 E(ANGL)=498.965 | | E(DIHE)=1485.051 E(IMPR)=116.308 E(VDW )=1690.046 E(ELEC)=-19855.476 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=48.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.095 E(kin)=11.231 temperature=0.858 | | Etotal =13.489 grad(E)=0.143 E(BOND)=15.156 E(ANGL)=14.608 | | E(DIHE)=1.762 E(IMPR)=5.704 E(VDW )=9.500 E(ELEC)=21.850 | | E(HARM)=0.000 E(CDIH)=0.846 E(NCS )=0.000 E(NOE )=2.584 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13369.345 E(kin)=1652.312 temperature=126.183 | | Etotal =-15021.657 grad(E)=17.559 E(BOND)=936.050 E(ANGL)=507.650 | | E(DIHE)=1485.692 E(IMPR)=120.161 E(VDW )=1638.210 E(ELEC)=-19758.811 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=48.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.058 E(kin)=23.573 temperature=1.800 | | Etotal =95.807 grad(E)=0.335 E(BOND)=18.591 E(ANGL)=18.861 | | E(DIHE)=3.169 E(IMPR)=6.060 E(VDW )=55.833 E(ELEC)=120.367 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=3.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 545876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13461.345 E(kin)=1638.996 temperature=125.166 | | Etotal =-15100.341 grad(E)=17.438 E(BOND)=967.699 E(ANGL)=515.166 | | E(DIHE)=1487.759 E(IMPR)=113.962 E(VDW )=1705.489 E(ELEC)=-19936.801 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=44.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13458.927 E(kin)=1639.084 temperature=125.173 | | Etotal =-15098.011 grad(E)=17.312 E(BOND)=926.580 E(ANGL)=498.801 | | E(DIHE)=1485.469 E(IMPR)=123.102 E(VDW )=1652.457 E(ELEC)=-19832.771 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=46.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.004 E(kin)=11.539 temperature=0.881 | | Etotal =12.307 grad(E)=0.166 E(BOND)=16.845 E(ANGL)=12.091 | | E(DIHE)=4.206 E(IMPR)=5.322 E(VDW )=26.988 E(ELEC)=35.578 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=4.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13391.741 E(kin)=1649.005 temperature=125.930 | | Etotal =-15040.746 grad(E)=17.497 E(BOND)=933.683 E(ANGL)=505.438 | | E(DIHE)=1485.637 E(IMPR)=120.896 E(VDW )=1641.771 E(ELEC)=-19777.301 | | E(HARM)=0.000 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=47.967 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.766 E(kin)=21.974 temperature=1.678 | | Etotal =89.528 grad(E)=0.321 E(BOND)=18.627 E(ANGL)=17.834 | | E(DIHE)=3.458 E(IMPR)=6.020 E(VDW )=50.578 E(ELEC)=110.491 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=4.024 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00446 0.00758 0.00584 ang. mom. [amu A/ps] : 34566.39782 -39809.92522 -4055.61926 kin. ener. [Kcal/mol] : 0.02925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-13783.045 E(kin)=1301.331 temperature=99.379 | | Etotal =-15084.376 grad(E)=17.522 E(BOND)=967.699 E(ANGL)=531.130 | | E(DIHE)=1487.759 E(IMPR)=113.962 E(VDW )=1705.489 E(ELEC)=-19936.801 | | E(HARM)=0.000 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=44.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14103.179 E(kin)=1332.364 temperature=101.749 | | Etotal =-15435.543 grad(E)=16.070 E(BOND)=885.671 E(ANGL)=448.667 | | E(DIHE)=1485.458 E(IMPR)=111.791 E(VDW )=1710.560 E(ELEC)=-20127.198 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=48.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13975.144 E(kin)=1349.295 temperature=103.042 | | Etotal =-15324.439 grad(E)=16.312 E(BOND)=876.418 E(ANGL)=459.775 | | E(DIHE)=1483.836 E(IMPR)=114.092 E(VDW )=1658.632 E(ELEC)=-19967.126 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=48.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.305 E(kin)=21.625 temperature=1.651 | | Etotal =85.363 grad(E)=0.398 E(BOND)=19.117 E(ANGL)=18.319 | | E(DIHE)=1.894 E(IMPR)=4.561 E(VDW )=32.727 E(ELEC)=73.036 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=1.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14213.699 E(kin)=1320.333 temperature=100.830 | | Etotal =-15534.032 grad(E)=15.604 E(BOND)=875.179 E(ANGL)=403.883 | | E(DIHE)=1486.102 E(IMPR)=108.915 E(VDW )=1795.249 E(ELEC)=-20254.768 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=50.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14169.640 E(kin)=1322.272 temperature=100.978 | | Etotal =-15491.912 grad(E)=15.764 E(BOND)=863.025 E(ANGL)=433.935 | | E(DIHE)=1487.441 E(IMPR)=108.307 E(VDW )=1741.368 E(ELEC)=-20175.044 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=47.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.927 E(kin)=10.717 temperature=0.818 | | Etotal =27.037 grad(E)=0.208 E(BOND)=17.682 E(ANGL)=13.861 | | E(DIHE)=3.076 E(IMPR)=3.424 E(VDW )=25.760 E(ELEC)=49.081 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14072.392 E(kin)=1335.784 temperature=102.010 | | Etotal =-15408.176 grad(E)=16.038 E(BOND)=869.721 E(ANGL)=446.855 | | E(DIHE)=1485.639 E(IMPR)=111.199 E(VDW )=1700.000 E(ELEC)=-20071.085 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=48.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.870 E(kin)=21.767 temperature=1.662 | | Etotal =104.980 grad(E)=0.420 E(BOND)=19.593 E(ANGL)=20.755 | | E(DIHE)=3.126 E(IMPR)=4.963 E(VDW )=50.781 E(ELEC)=121.157 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14189.763 E(kin)=1307.415 temperature=99.844 | | Etotal =-15497.177 grad(E)=15.903 E(BOND)=844.639 E(ANGL)=428.427 | | E(DIHE)=1494.040 E(IMPR)=104.960 E(VDW )=1774.241 E(ELEC)=-20196.530 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=51.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14204.547 E(kin)=1306.412 temperature=99.767 | | Etotal =-15510.960 grad(E)=15.676 E(BOND)=858.091 E(ANGL)=434.089 | | E(DIHE)=1489.342 E(IMPR)=109.946 E(VDW )=1783.837 E(ELEC)=-20235.671 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=48.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.167 E(kin)=13.883 temperature=1.060 | | Etotal =22.512 grad(E)=0.233 E(BOND)=16.400 E(ANGL)=12.743 | | E(DIHE)=4.762 E(IMPR)=4.100 E(VDW )=7.629 E(ELEC)=24.566 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14116.444 E(kin)=1325.993 temperature=101.263 | | Etotal =-15442.437 grad(E)=15.918 E(BOND)=865.845 E(ANGL)=442.600 | | E(DIHE)=1486.873 E(IMPR)=110.782 E(VDW )=1727.946 E(ELEC)=-20125.947 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=48.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.179 E(kin)=23.913 temperature=1.826 | | Etotal =99.316 grad(E)=0.406 E(BOND)=19.381 E(ANGL)=19.430 | | E(DIHE)=4.138 E(IMPR)=4.730 E(VDW )=57.449 E(ELEC)=126.518 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=2.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14177.415 E(kin)=1291.437 temperature=98.624 | | Etotal =-15468.852 grad(E)=15.948 E(BOND)=871.361 E(ANGL)=449.263 | | E(DIHE)=1487.042 E(IMPR)=112.436 E(VDW )=1726.757 E(ELEC)=-20163.557 | | E(HARM)=0.000 E(CDIH)=0.336 E(NCS )=0.000 E(NOE )=47.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14187.073 E(kin)=1307.604 temperature=99.858 | | Etotal =-15494.677 grad(E)=15.720 E(BOND)=860.498 E(ANGL)=442.650 | | E(DIHE)=1491.800 E(IMPR)=109.335 E(VDW )=1724.130 E(ELEC)=-20171.956 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=48.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.338 E(kin)=10.513 temperature=0.803 | | Etotal =12.452 grad(E)=0.247 E(BOND)=14.231 E(ANGL)=12.437 | | E(DIHE)=2.478 E(IMPR)=3.373 E(VDW )=25.903 E(ELEC)=32.939 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=2.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14134.101 E(kin)=1321.396 temperature=100.912 | | Etotal =-15455.497 grad(E)=15.868 E(BOND)=864.508 E(ANGL)=442.612 | | E(DIHE)=1488.105 E(IMPR)=110.420 E(VDW )=1726.992 E(ELEC)=-20137.449 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=48.359 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.011 E(kin)=22.802 temperature=1.741 | | Etotal =89.153 grad(E)=0.382 E(BOND)=18.377 E(ANGL)=17.939 | | E(DIHE)=4.350 E(IMPR)=4.474 E(VDW )=51.437 E(ELEC)=112.576 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : 0.02001 -0.00230 0.00824 ang. mom. [amu A/ps] : 78781.67389 15168.69543 83111.17669 kin. ener. [Kcal/mol] : 0.12426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-14472.646 E(kin)=996.206 temperature=76.078 | | Etotal =-15468.852 grad(E)=15.948 E(BOND)=871.361 E(ANGL)=449.263 | | E(DIHE)=1487.042 E(IMPR)=112.436 E(VDW )=1726.757 E(ELEC)=-20163.557 | | E(HARM)=0.000 E(CDIH)=0.336 E(NCS )=0.000 E(NOE )=47.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 550692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14844.333 E(kin)=998.390 temperature=76.244 | | Etotal =-15842.722 grad(E)=13.972 E(BOND)=796.403 E(ANGL)=376.638 | | E(DIHE)=1487.321 E(IMPR)=97.177 E(VDW )=1739.205 E(ELEC)=-20390.868 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=49.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14711.339 E(kin)=1027.504 temperature=78.468 | | Etotal =-15738.843 grad(E)=14.166 E(BOND)=802.568 E(ANGL)=391.579 | | E(DIHE)=1487.683 E(IMPR)=102.242 E(VDW )=1690.355 E(ELEC)=-20262.281 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=47.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.304 E(kin)=28.664 temperature=2.189 | | Etotal =92.614 grad(E)=0.556 E(BOND)=18.733 E(ANGL)=17.143 | | E(DIHE)=1.326 E(IMPR)=4.502 E(VDW )=23.422 E(ELEC)=77.142 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=2.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14926.775 E(kin)=991.282 temperature=75.702 | | Etotal =-15918.057 grad(E)=13.530 E(BOND)=797.109 E(ANGL)=358.941 | | E(DIHE)=1485.123 E(IMPR)=97.425 E(VDW )=1905.454 E(ELEC)=-20610.600 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=47.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14889.524 E(kin)=991.913 temperature=75.750 | | Etotal =-15881.437 grad(E)=13.602 E(BOND)=791.428 E(ANGL)=375.649 | | E(DIHE)=1484.821 E(IMPR)=98.618 E(VDW )=1841.900 E(ELEC)=-20520.336 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=45.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.215 E(kin)=12.896 temperature=0.985 | | Etotal =25.641 grad(E)=0.341 E(BOND)=16.683 E(ANGL)=12.300 | | E(DIHE)=3.350 E(IMPR)=3.863 E(VDW )=56.400 E(ELEC)=78.885 | | E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=1.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14800.432 E(kin)=1009.709 temperature=77.109 | | Etotal =-15810.140 grad(E)=13.884 E(BOND)=796.998 E(ANGL)=383.614 | | E(DIHE)=1486.252 E(IMPR)=100.430 E(VDW )=1766.128 E(ELEC)=-20391.309 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=46.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.376 E(kin)=28.472 temperature=2.174 | | Etotal =98.492 grad(E)=0.541 E(BOND)=18.591 E(ANGL)=16.912 | | E(DIHE)=2.922 E(IMPR)=4.569 E(VDW )=87.214 E(ELEC)=150.781 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=2.462 | | 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 553030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14913.731 E(kin)=994.826 temperature=75.972 | | Etotal =-15908.557 grad(E)=13.301 E(BOND)=769.568 E(ANGL)=375.053 | | E(DIHE)=1482.675 E(IMPR)=95.572 E(VDW )=1797.219 E(ELEC)=-20471.711 | | E(HARM)=0.000 E(CDIH)=0.756 E(NCS )=0.000 E(NOE )=42.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14931.975 E(kin)=980.347 temperature=74.867 | | Etotal =-15912.322 grad(E)=13.468 E(BOND)=788.643 E(ANGL)=373.571 | | E(DIHE)=1482.701 E(IMPR)=95.297 E(VDW )=1848.804 E(ELEC)=-20549.703 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=47.358 | | 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)=9.183 E(kin)=10.892 temperature=0.832 | | Etotal =14.893 grad(E)=0.179 E(BOND)=16.470 E(ANGL)=7.349 | | E(DIHE)=1.641 E(IMPR)=2.694 E(VDW )=32.688 E(ELEC)=42.904 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=1.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14844.279 E(kin)=999.922 temperature=76.361 | | Etotal =-15844.201 grad(E)=13.745 E(BOND)=794.213 E(ANGL)=380.267 | | E(DIHE)=1485.069 E(IMPR)=98.719 E(VDW )=1793.687 E(ELEC)=-20444.107 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=46.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.334 E(kin)=27.777 temperature=2.121 | | Etotal =94.134 grad(E)=0.494 E(BOND)=18.340 E(ANGL)=15.202 | | E(DIHE)=3.064 E(IMPR)=4.711 E(VDW )=83.342 E(ELEC)=146.101 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=2.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14887.811 E(kin)=963.435 temperature=73.575 | | Etotal =-15851.246 grad(E)=13.650 E(BOND)=789.467 E(ANGL)=393.700 | | E(DIHE)=1480.681 E(IMPR)=97.066 E(VDW )=1824.623 E(ELEC)=-20487.244 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=47.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14895.158 E(kin)=978.324 temperature=74.712 | | Etotal =-15873.482 grad(E)=13.589 E(BOND)=787.069 E(ANGL)=381.255 | | E(DIHE)=1480.765 E(IMPR)=99.178 E(VDW )=1800.827 E(ELEC)=-20469.665 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=46.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.165 E(kin)=9.245 temperature=0.706 | | Etotal =12.406 grad(E)=0.096 E(BOND)=14.990 E(ANGL)=7.477 | | E(DIHE)=2.260 E(IMPR)=3.014 E(VDW )=10.503 E(ELEC)=21.941 | | E(HARM)=0.000 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=3.266 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14856.999 E(kin)=994.522 temperature=75.949 | | Etotal =-15851.521 grad(E)=13.706 E(BOND)=792.427 E(ANGL)=380.514 | | E(DIHE)=1483.993 E(IMPR)=98.834 E(VDW )=1795.472 E(ELEC)=-20450.497 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=46.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.280 E(kin)=26.220 temperature=2.002 | | Etotal =82.736 grad(E)=0.436 E(BOND)=17.833 E(ANGL)=13.693 | | E(DIHE)=3.434 E(IMPR)=4.354 E(VDW )=72.434 E(ELEC)=127.483 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=2.572 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00639 0.00864 -0.00454 ang. mom. [amu A/ps] : -27176.31151-107621.43514 33625.45130 kin. ener. [Kcal/mol] : 0.03571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-15198.370 E(kin)=652.876 temperature=49.858 | | Etotal =-15851.246 grad(E)=13.650 E(BOND)=789.467 E(ANGL)=393.700 | | E(DIHE)=1480.681 E(IMPR)=97.066 E(VDW )=1824.623 E(ELEC)=-20487.244 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=47.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15567.458 E(kin)=673.053 temperature=51.399 | | Etotal =-16240.511 grad(E)=11.067 E(BOND)=716.593 E(ANGL)=315.960 | | E(DIHE)=1481.151 E(IMPR)=88.235 E(VDW )=1813.289 E(ELEC)=-20699.344 | | E(HARM)=0.000 E(CDIH)=0.430 E(NCS )=0.000 E(NOE )=43.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15425.101 E(kin)=700.018 temperature=53.459 | | Etotal =-16125.119 grad(E)=11.614 E(BOND)=732.368 E(ANGL)=329.356 | | E(DIHE)=1479.609 E(IMPR)=91.805 E(VDW )=1811.152 E(ELEC)=-20616.919 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=46.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.907 E(kin)=24.691 temperature=1.886 | | Etotal =97.701 grad(E)=0.605 E(BOND)=16.529 E(ANGL)=18.425 | | E(DIHE)=1.518 E(IMPR)=2.975 E(VDW )=5.431 E(ELEC)=65.758 | | E(HARM)=0.000 E(CDIH)=0.423 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15625.414 E(kin)=650.215 temperature=49.655 | | Etotal =-16275.629 grad(E)=10.678 E(BOND)=728.015 E(ANGL)=301.436 | | E(DIHE)=1477.517 E(IMPR)=85.927 E(VDW )=1915.150 E(ELEC)=-20834.806 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=50.138 | | 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)=-15605.876 E(kin)=661.027 temperature=50.481 | | Etotal =-16266.902 grad(E)=10.906 E(BOND)=718.311 E(ANGL)=311.540 | | E(DIHE)=1481.213 E(IMPR)=84.733 E(VDW )=1874.124 E(ELEC)=-20782.942 | | E(HARM)=0.000 E(CDIH)=0.873 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.532 E(kin)=11.633 temperature=0.888 | | Etotal =16.933 grad(E)=0.286 E(BOND)=8.219 E(ANGL)=8.885 | | E(DIHE)=1.995 E(IMPR)=3.078 E(VDW )=32.689 E(ELEC)=43.847 | | E(HARM)=0.000 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=1.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15515.488 E(kin)=680.523 temperature=51.970 | | Etotal =-16196.011 grad(E)=11.260 E(BOND)=725.339 E(ANGL)=320.448 | | E(DIHE)=1480.411 E(IMPR)=88.269 E(VDW )=1842.638 E(ELEC)=-20699.930 | | E(HARM)=0.000 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=45.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.630 E(kin)=27.433 temperature=2.095 | | Etotal =99.708 grad(E)=0.591 E(BOND)=14.825 E(ANGL)=16.987 | | E(DIHE)=1.946 E(IMPR)=4.655 E(VDW )=39.248 E(ELEC)=100.071 | | E(HARM)=0.000 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=2.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15595.967 E(kin)=666.806 temperature=50.922 | | Etotal =-16262.773 grad(E)=10.880 E(BOND)=705.066 E(ANGL)=303.721 | | E(DIHE)=1483.882 E(IMPR)=82.515 E(VDW )=1861.784 E(ELEC)=-20748.184 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=47.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15614.807 E(kin)=651.738 temperature=49.771 | | Etotal =-16266.545 grad(E)=10.870 E(BOND)=717.090 E(ANGL)=308.309 | | E(DIHE)=1478.576 E(IMPR)=89.734 E(VDW )=1897.772 E(ELEC)=-20805.946 | | E(HARM)=0.000 E(CDIH)=0.789 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.780 E(kin)=8.801 temperature=0.672 | | Etotal =13.142 grad(E)=0.204 E(BOND)=7.962 E(ANGL)=6.913 | | E(DIHE)=2.338 E(IMPR)=3.070 E(VDW )=17.587 E(ELEC)=27.113 | | E(HARM)=0.000 E(CDIH)=0.243 E(NCS )=0.000 E(NOE )=0.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15548.594 E(kin)=670.928 temperature=51.237 | | Etotal =-16219.522 grad(E)=11.130 E(BOND)=722.590 E(ANGL)=316.402 | | E(DIHE)=1479.799 E(IMPR)=88.757 E(VDW )=1861.016 E(ELEC)=-20735.269 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=46.309 | | 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)=109.911 E(kin)=26.677 temperature=2.037 | | Etotal =88.266 grad(E)=0.530 E(BOND)=13.519 E(ANGL)=15.526 | | E(DIHE)=2.257 E(IMPR)=4.250 E(VDW )=42.492 E(ELEC)=97.051 | | E(HARM)=0.000 E(CDIH)=0.325 E(NCS )=0.000 E(NOE )=2.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15573.981 E(kin)=646.084 temperature=49.340 | | Etotal =-16220.065 grad(E)=11.188 E(BOND)=713.210 E(ANGL)=319.640 | | E(DIHE)=1483.017 E(IMPR)=91.682 E(VDW )=1782.323 E(ELEC)=-20656.870 | | E(HARM)=0.000 E(CDIH)=0.127 E(NCS )=0.000 E(NOE )=46.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15588.037 E(kin)=651.679 temperature=49.767 | | Etotal =-16239.716 grad(E)=10.972 E(BOND)=715.696 E(ANGL)=311.828 | | E(DIHE)=1483.108 E(IMPR)=88.297 E(VDW )=1810.765 E(ELEC)=-20696.287 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=46.091 | | 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)=9.427 E(kin)=6.201 temperature=0.474 | | Etotal =11.707 grad(E)=0.151 E(BOND)=6.281 E(ANGL)=4.538 | | E(DIHE)=2.219 E(IMPR)=3.315 E(VDW )=21.748 E(ELEC)=30.287 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=1.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15558.455 E(kin)=666.115 temperature=50.869 | | Etotal =-16224.571 grad(E)=11.090 E(BOND)=720.866 E(ANGL)=315.258 | | E(DIHE)=1480.627 E(IMPR)=88.642 E(VDW )=1848.453 E(ELEC)=-20725.523 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=46.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.820 E(kin)=24.756 temperature=1.891 | | Etotal =77.162 grad(E)=0.470 E(BOND)=12.484 E(ANGL)=13.779 | | E(DIHE)=2.665 E(IMPR)=4.042 E(VDW )=44.112 E(ELEC)=87.054 | | E(HARM)=0.000 E(CDIH)=0.363 E(NCS )=0.000 E(NOE )=1.980 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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 4393 SELRPN: 532 atoms have been selected out of 4393 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 4393 SELRPN: 532 atoms have been selected out of 4393 SELRPN: 532 atoms have been selected out of 4393 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 SELRPN: 4393 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 SELRPN: 2 atoms have been selected out of 4393 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 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 SELRPN: 6 atoms have been selected out of 4393 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 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 SELRPN: 1 atoms have been selected out of 4393 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 62 atoms have been selected out of 4393 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 66 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 62 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 21 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 SELRPN: 67 atoms have been selected out of 4393 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4393 atoms have been selected out of 4393 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= 13179 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 velocity [A/ps] : -0.00416 -0.00489 -0.00609 ang. mom. [amu A/ps] : 52196.75262 -13795.68504 -12559.48977 kin. ener. [Kcal/mol] : 0.02055 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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)=-15893.911 E(kin)=326.154 temperature=24.908 | | Etotal =-16220.065 grad(E)=11.188 E(BOND)=713.210 E(ANGL)=319.640 | | E(DIHE)=1483.017 E(IMPR)=91.682 E(VDW )=1782.323 E(ELEC)=-20656.870 | | E(HARM)=0.000 E(CDIH)=0.127 E(NCS )=0.000 E(NOE )=46.808 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16253.471 E(kin)=342.315 temperature=26.142 | | Etotal =-16595.786 grad(E)=7.720 E(BOND)=641.924 E(ANGL)=251.369 | | E(DIHE)=1478.936 E(IMPR)=72.885 E(VDW )=1879.792 E(ELEC)=-20966.008 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=44.626 | | 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)=-16121.313 E(kin)=371.362 temperature=28.360 | | Etotal =-16492.676 grad(E)=8.444 E(BOND)=651.357 E(ANGL)=268.973 | | E(DIHE)=1477.813 E(IMPR)=78.727 E(VDW )=1791.619 E(ELEC)=-20807.810 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=45.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.992 E(kin)=24.926 temperature=1.904 | | Etotal =92.321 grad(E)=0.743 E(BOND)=13.478 E(ANGL)=14.896 | | E(DIHE)=1.463 E(IMPR)=4.180 E(VDW )=37.093 E(ELEC)=93.893 | | E(HARM)=0.000 E(CDIH)=0.258 E(NCS )=0.000 E(NOE )=0.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16304.500 E(kin)=327.538 temperature=25.013 | | Etotal =-16632.038 grad(E)=7.355 E(BOND)=651.659 E(ANGL)=244.169 | | E(DIHE)=1477.496 E(IMPR)=73.424 E(VDW )=1959.757 E(ELEC)=-21088.667 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=49.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16285.208 E(kin)=333.123 temperature=25.440 | | Etotal =-16618.331 grad(E)=7.576 E(BOND)=643.953 E(ANGL)=250.004 | | E(DIHE)=1477.187 E(IMPR)=75.679 E(VDW )=1933.590 E(ELEC)=-21045.122 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=45.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.814 E(kin)=7.550 temperature=0.577 | | Etotal =13.429 grad(E)=0.265 E(BOND)=5.765 E(ANGL)=5.413 | | E(DIHE)=1.028 E(IMPR)=1.911 E(VDW )=20.375 E(ELEC)=31.394 | | E(HARM)=0.000 E(CDIH)=0.253 E(NCS )=0.000 E(NOE )=1.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16203.261 E(kin)=352.243 temperature=26.900 | | Etotal =-16555.503 grad(E)=8.010 E(BOND)=647.655 E(ANGL)=259.489 | | E(DIHE)=1477.500 E(IMPR)=77.203 E(VDW )=1862.604 E(ELEC)=-20926.466 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=45.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.887 E(kin)=26.546 temperature=2.027 | | Etotal =91.099 grad(E)=0.707 E(BOND)=11.007 E(ANGL)=14.682 | | E(DIHE)=1.303 E(IMPR)=3.590 E(VDW )=77.035 E(ELEC)=137.768 | | E(HARM)=0.000 E(CDIH)=0.256 E(NCS )=0.000 E(NOE )=1.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16293.320 E(kin)=330.840 temperature=25.265 | | Etotal =-16624.160 grad(E)=7.452 E(BOND)=638.373 E(ANGL)=246.560 | | E(DIHE)=1478.534 E(IMPR)=78.430 E(VDW )=1885.944 E(ELEC)=-20995.565 | | E(HARM)=0.000 E(CDIH)=0.728 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16301.626 E(kin)=326.163 temperature=24.908 | | Etotal =-16627.789 grad(E)=7.489 E(BOND)=641.766 E(ANGL)=249.011 | | E(DIHE)=1478.446 E(IMPR)=75.206 E(VDW )=1934.698 E(ELEC)=-21052.580 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=44.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.762 E(kin)=4.779 temperature=0.365 | | Etotal =6.510 grad(E)=0.148 E(BOND)=5.642 E(ANGL)=3.717 | | E(DIHE)=1.034 E(IMPR)=1.821 E(VDW )=21.627 E(ELEC)=27.801 | | E(HARM)=0.000 E(CDIH)=0.156 E(NCS )=0.000 E(NOE )=1.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16236.049 E(kin)=343.549 temperature=26.236 | | Etotal =-16579.599 grad(E)=7.836 E(BOND)=645.692 E(ANGL)=255.996 | | E(DIHE)=1477.815 E(IMPR)=76.537 E(VDW )=1886.635 E(ELEC)=-20968.504 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=45.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.932 E(kin)=25.071 temperature=1.915 | | Etotal =81.902 grad(E)=0.633 E(BOND)=9.954 E(ANGL)=13.142 | | E(DIHE)=1.299 E(IMPR)=3.253 E(VDW )=72.575 E(ELEC)=128.239 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=1.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16264.786 E(kin)=316.797 temperature=24.193 | | Etotal =-16581.583 grad(E)=8.020 E(BOND)=647.146 E(ANGL)=261.721 | | E(DIHE)=1476.186 E(IMPR)=77.232 E(VDW )=1879.092 E(ELEC)=-20973.060 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=49.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16281.553 E(kin)=323.778 temperature=24.726 | | Etotal =-16605.331 grad(E)=7.600 E(BOND)=639.760 E(ANGL)=251.624 | | E(DIHE)=1475.407 E(IMPR)=77.471 E(VDW )=1880.065 E(ELEC)=-20975.766 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=45.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.940 E(kin)=3.741 temperature=0.286 | | Etotal =10.468 grad(E)=0.146 E(BOND)=5.447 E(ANGL)=5.364 | | E(DIHE)=1.667 E(IMPR)=1.705 E(VDW )=4.972 E(ELEC)=9.600 | | E(HARM)=0.000 E(CDIH)=0.226 E(NCS )=0.000 E(NOE )=2.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16247.425 E(kin)=338.607 temperature=25.859 | | Etotal =-16586.032 grad(E)=7.777 E(BOND)=644.209 E(ANGL)=254.903 | | E(DIHE)=1477.213 E(IMPR)=76.771 E(VDW )=1884.993 E(ELEC)=-20970.320 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=45.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.247 E(kin)=23.414 temperature=1.788 | | Etotal =71.990 grad(E)=0.563 E(BOND)=9.398 E(ANGL)=11.845 | | E(DIHE)=1.746 E(IMPR)=2.971 E(VDW )=62.966 E(ELEC)=111.207 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=1.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.75803 2.46232 -30.18293 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= 13179 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16581.583 grad(E)=8.020 E(BOND)=647.146 E(ANGL)=261.721 | | E(DIHE)=1476.186 E(IMPR)=77.232 E(VDW )=1879.092 E(ELEC)=-20973.060 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=49.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16589.447 grad(E)=7.710 E(BOND)=643.605 E(ANGL)=257.992 | | E(DIHE)=1476.130 E(IMPR)=76.806 E(VDW )=1878.975 E(ELEC)=-20973.031 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=49.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16646.211 grad(E)=5.138 E(BOND)=616.676 E(ANGL)=232.311 | | E(DIHE)=1475.656 E(IMPR)=74.005 E(VDW )=1878.044 E(ELEC)=-20972.769 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=48.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16684.836 grad(E)=3.939 E(BOND)=590.964 E(ANGL)=221.481 | | E(DIHE)=1474.964 E(IMPR)=73.586 E(VDW )=1876.935 E(ELEC)=-20972.317 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=48.819 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16708.745 grad(E)=4.786 E(BOND)=572.297 E(ANGL)=215.200 | | E(DIHE)=1474.737 E(IMPR)=77.027 E(VDW )=1875.190 E(ELEC)=-20972.614 | | E(HARM)=0.000 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=48.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-16708.783 grad(E)=4.600 E(BOND)=572.751 E(ANGL)=215.382 | | E(DIHE)=1474.743 E(IMPR)=76.270 E(VDW )=1875.251 E(ELEC)=-20972.602 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=48.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.590 grad(E)=2.390 E(BOND)=566.233 E(ANGL)=209.429 | | E(DIHE)=1474.699 E(IMPR)=70.052 E(VDW )=1873.118 E(ELEC)=-20974.371 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=48.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.642 grad(E)=2.271 E(BOND)=566.099 E(ANGL)=209.522 | | E(DIHE)=1474.698 E(IMPR)=69.867 E(VDW )=1873.205 E(ELEC)=-20974.290 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=48.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16739.707 grad(E)=1.764 E(BOND)=563.872 E(ANGL)=207.919 | | E(DIHE)=1474.852 E(IMPR)=68.804 E(VDW )=1872.368 E(ELEC)=-20976.562 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=48.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-16741.712 grad(E)=2.610 E(BOND)=563.021 E(ANGL)=207.190 | | E(DIHE)=1475.014 E(IMPR)=70.841 E(VDW )=1871.730 E(ELEC)=-20978.392 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=48.118 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16753.977 grad(E)=2.260 E(BOND)=561.189 E(ANGL)=206.065 | | E(DIHE)=1474.906 E(IMPR)=69.552 E(VDW )=1869.819 E(ELEC)=-20984.020 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=47.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16754.589 grad(E)=2.795 E(BOND)=561.510 E(ANGL)=206.154 | | E(DIHE)=1474.884 E(IMPR)=70.689 E(VDW )=1869.338 E(ELEC)=-20985.583 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=47.704 | | 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= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-16766.578 grad(E)=2.478 E(BOND)=562.718 E(ANGL)=205.557 | | E(DIHE)=1474.636 E(IMPR)=69.451 E(VDW )=1867.163 E(ELEC)=-20994.169 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=47.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16766.636 grad(E)=2.310 E(BOND)=562.436 E(ANGL)=205.483 | | E(DIHE)=1474.646 E(IMPR)=69.045 E(VDW )=1867.285 E(ELEC)=-20993.615 | | E(HARM)=0.000 E(CDIH)=0.769 E(NCS )=0.000 E(NOE )=47.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16776.716 grad(E)=2.289 E(BOND)=562.837 E(ANGL)=203.209 | | E(DIHE)=1474.672 E(IMPR)=69.364 E(VDW )=1865.839 E(ELEC)=-21000.431 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=47.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16777.258 grad(E)=2.879 E(BOND)=563.611 E(ANGL)=202.894 | | E(DIHE)=1474.700 E(IMPR)=70.741 E(VDW )=1865.481 E(ELEC)=-21002.409 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=46.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16788.794 grad(E)=2.615 E(BOND)=565.655 E(ANGL)=201.676 | | E(DIHE)=1474.728 E(IMPR)=70.161 E(VDW )=1863.930 E(ELEC)=-21012.167 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=46.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16788.880 grad(E)=2.848 E(BOND)=566.031 E(ANGL)=201.689 | | E(DIHE)=1474.736 E(IMPR)=70.744 E(VDW )=1863.817 E(ELEC)=-21013.077 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=46.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16803.377 grad(E)=1.909 E(BOND)=566.206 E(ANGL)=202.336 | | E(DIHE)=1473.856 E(IMPR)=69.642 E(VDW )=1862.412 E(ELEC)=-21024.452 | | E(HARM)=0.000 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=46.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16804.558 grad(E)=2.402 E(BOND)=567.576 E(ANGL)=203.462 | | E(DIHE)=1473.561 E(IMPR)=71.024 E(VDW )=1862.097 E(ELEC)=-21028.721 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=46.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16815.777 grad(E)=1.940 E(BOND)=569.586 E(ANGL)=202.704 | | E(DIHE)=1473.644 E(IMPR)=70.414 E(VDW )=1861.246 E(ELEC)=-21039.643 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=45.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16815.778 grad(E)=1.954 E(BOND)=569.628 E(ANGL)=202.709 | | E(DIHE)=1473.645 E(IMPR)=70.448 E(VDW )=1861.243 E(ELEC)=-21039.721 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=45.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-16820.848 grad(E)=2.382 E(BOND)=570.712 E(ANGL)=201.381 | | E(DIHE)=1473.783 E(IMPR)=70.763 E(VDW )=1861.012 E(ELEC)=-21044.708 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=45.550 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-16821.417 grad(E)=1.746 E(BOND)=570.020 E(ANGL)=201.424 | | E(DIHE)=1473.745 E(IMPR)=69.662 E(VDW )=1861.027 E(ELEC)=-21043.511 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=45.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.203 grad(E)=1.806 E(BOND)=569.057 E(ANGL)=200.578 | | E(DIHE)=1473.762 E(IMPR)=69.243 E(VDW )=1860.827 E(ELEC)=-21045.715 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=45.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16826.222 grad(E)=1.925 E(BOND)=569.048 E(ANGL)=200.558 | | E(DIHE)=1473.764 E(IMPR)=69.418 E(VDW )=1860.820 E(ELEC)=-21045.864 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=45.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16832.714 grad(E)=1.472 E(BOND)=567.052 E(ANGL)=199.926 | | E(DIHE)=1473.645 E(IMPR)=68.330 E(VDW )=1860.781 E(ELEC)=-21048.260 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=45.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16833.626 grad(E)=2.015 E(BOND)=566.653 E(ANGL)=200.004 | | E(DIHE)=1473.600 E(IMPR)=69.097 E(VDW )=1860.857 E(ELEC)=-21049.550 | | E(HARM)=0.000 E(CDIH)=0.407 E(NCS )=0.000 E(NOE )=45.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16839.893 grad(E)=2.330 E(BOND)=564.566 E(ANGL)=199.616 | | E(DIHE)=1473.575 E(IMPR)=69.764 E(VDW )=1861.332 E(ELEC)=-21054.402 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=45.216 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16840.044 grad(E)=2.003 E(BOND)=564.640 E(ANGL)=199.528 | | E(DIHE)=1473.573 E(IMPR)=69.079 E(VDW )=1861.235 E(ELEC)=-21053.759 | | E(HARM)=0.000 E(CDIH)=0.435 E(NCS )=0.000 E(NOE )=45.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.841 grad(E)=1.930 E(BOND)=563.471 E(ANGL)=199.230 | | E(DIHE)=1473.812 E(IMPR)=69.702 E(VDW )=1861.748 E(ELEC)=-21058.611 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=45.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16845.143 grad(E)=1.502 E(BOND)=563.428 E(ANGL)=199.119 | | E(DIHE)=1473.760 E(IMPR)=68.828 E(VDW )=1861.612 E(ELEC)=-21057.663 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=45.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16849.088 grad(E)=1.014 E(BOND)=562.777 E(ANGL)=198.552 | | E(DIHE)=1473.705 E(IMPR)=68.105 E(VDW )=1861.628 E(ELEC)=-21059.738 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=45.279 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16849.736 grad(E)=1.350 E(BOND)=562.924 E(ANGL)=198.554 | | E(DIHE)=1473.690 E(IMPR)=68.435 E(VDW )=1861.685 E(ELEC)=-21060.981 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=45.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16853.825 grad(E)=1.726 E(BOND)=562.587 E(ANGL)=197.866 | | E(DIHE)=1473.892 E(IMPR)=68.505 E(VDW )=1861.933 E(ELEC)=-21064.671 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=45.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16853.869 grad(E)=1.918 E(BOND)=562.636 E(ANGL)=197.844 | | E(DIHE)=1473.920 E(IMPR)=68.774 E(VDW )=1861.973 E(ELEC)=-21065.093 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=45.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16858.843 grad(E)=1.312 E(BOND)=563.498 E(ANGL)=197.816 | | E(DIHE)=1474.019 E(IMPR)=67.509 E(VDW )=1862.500 E(ELEC)=-21070.461 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=45.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16859.058 grad(E)=1.573 E(BOND)=563.983 E(ANGL)=197.978 | | E(DIHE)=1474.051 E(IMPR)=67.753 E(VDW )=1862.674 E(ELEC)=-21071.826 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=45.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16863.437 grad(E)=1.328 E(BOND)=565.066 E(ANGL)=197.665 | | E(DIHE)=1473.980 E(IMPR)=67.777 E(VDW )=1863.282 E(ELEC)=-21077.849 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=46.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16863.742 grad(E)=1.699 E(BOND)=565.716 E(ANGL)=197.754 | | E(DIHE)=1473.989 E(IMPR)=68.410 E(VDW )=1863.533 E(ELEC)=-21079.902 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=46.116 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16867.655 grad(E)=1.804 E(BOND)=568.059 E(ANGL)=197.241 | | E(DIHE)=1474.358 E(IMPR)=68.432 E(VDW )=1864.778 E(ELEC)=-21087.643 | | E(HARM)=0.000 E(CDIH)=0.708 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16867.764 grad(E)=1.530 E(BOND)=567.583 E(ANGL)=197.221 | | E(DIHE)=1474.302 E(IMPR)=68.035 E(VDW )=1864.581 E(ELEC)=-21086.554 | | E(HARM)=0.000 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=46.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16871.486 grad(E)=1.172 E(BOND)=568.181 E(ANGL)=196.043 | | E(DIHE)=1474.740 E(IMPR)=67.364 E(VDW )=1865.660 E(ELEC)=-21090.607 | | E(HARM)=0.000 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=46.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16871.562 grad(E)=1.342 E(BOND)=568.413 E(ANGL)=195.919 | | E(DIHE)=1474.830 E(IMPR)=67.544 E(VDW )=1865.855 E(ELEC)=-21091.271 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=46.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16875.294 grad(E)=0.926 E(BOND)=567.948 E(ANGL)=195.083 | | E(DIHE)=1474.771 E(IMPR)=67.002 E(VDW )=1866.904 E(ELEC)=-21094.164 | | E(HARM)=0.000 E(CDIH)=0.586 E(NCS )=0.000 E(NOE )=46.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16875.606 grad(E)=1.172 E(BOND)=568.158 E(ANGL)=194.994 | | E(DIHE)=1474.775 E(IMPR)=67.213 E(VDW )=1867.347 E(ELEC)=-21095.266 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=46.593 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16878.446 grad(E)=1.538 E(BOND)=568.151 E(ANGL)=194.318 | | E(DIHE)=1474.884 E(IMPR)=67.986 E(VDW )=1868.907 E(ELEC)=-21099.922 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=46.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16878.464 grad(E)=1.422 E(BOND)=568.093 E(ANGL)=194.329 | | E(DIHE)=1474.874 E(IMPR)=67.810 E(VDW )=1868.786 E(ELEC)=-21099.580 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=46.529 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16880.799 grad(E)=1.459 E(BOND)=568.387 E(ANGL)=194.560 | | E(DIHE)=1475.073 E(IMPR)=67.700 E(VDW )=1870.417 E(ELEC)=-21104.068 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=46.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16880.879 grad(E)=1.214 E(BOND)=568.256 E(ANGL)=194.466 | | E(DIHE)=1475.039 E(IMPR)=67.437 E(VDW )=1870.154 E(ELEC)=-21103.376 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=46.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16883.516 grad(E)=0.929 E(BOND)=567.314 E(ANGL)=194.505 | | E(DIHE)=1475.048 E(IMPR)=67.146 E(VDW )=1871.128 E(ELEC)=-21105.501 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=46.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-16884.403 grad(E)=1.406 E(BOND)=566.876 E(ANGL)=194.890 | | E(DIHE)=1475.072 E(IMPR)=67.648 E(VDW )=1872.175 E(ELEC)=-21107.633 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=46.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-16886.429 grad(E)=1.768 E(BOND)=565.256 E(ANGL)=194.879 | | E(DIHE)=1475.187 E(IMPR)=68.421 E(VDW )=1874.650 E(ELEC)=-21110.869 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=45.562 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16886.875 grad(E)=1.169 E(BOND)=565.544 E(ANGL)=194.759 | | E(DIHE)=1475.148 E(IMPR)=67.501 E(VDW )=1873.884 E(ELEC)=-21109.907 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=45.696 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16889.061 grad(E)=0.767 E(BOND)=564.385 E(ANGL)=194.118 | | E(DIHE)=1475.221 E(IMPR)=67.503 E(VDW )=1875.170 E(ELEC)=-21111.454 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=45.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16889.246 grad(E)=0.964 E(BOND)=564.130 E(ANGL)=193.992 | | E(DIHE)=1475.256 E(IMPR)=67.816 E(VDW )=1875.686 E(ELEC)=-21112.050 | | E(HARM)=0.000 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=45.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16891.221 grad(E)=0.821 E(BOND)=564.372 E(ANGL)=194.347 | | E(DIHE)=1475.104 E(IMPR)=67.341 E(VDW )=1876.898 E(ELEC)=-21114.955 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=45.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16891.329 grad(E)=1.023 E(BOND)=564.571 E(ANGL)=194.533 | | E(DIHE)=1475.063 E(IMPR)=67.447 E(VDW )=1877.267 E(ELEC)=-21115.808 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=44.986 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-16892.794 grad(E)=1.567 E(BOND)=565.979 E(ANGL)=195.163 | | E(DIHE)=1474.806 E(IMPR)=68.100 E(VDW )=1878.920 E(ELEC)=-21120.897 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=44.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16892.936 grad(E)=1.185 E(BOND)=565.572 E(ANGL)=194.958 | | E(DIHE)=1474.862 E(IMPR)=67.637 E(VDW )=1878.531 E(ELEC)=-21119.733 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=44.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16894.941 grad(E)=0.826 E(BOND)=566.558 E(ANGL)=195.148 | | E(DIHE)=1474.782 E(IMPR)=67.416 E(VDW )=1879.880 E(ELEC)=-21123.651 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=44.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16895.073 grad(E)=1.026 E(BOND)=567.008 E(ANGL)=195.299 | | E(DIHE)=1474.759 E(IMPR)=67.635 E(VDW )=1880.342 E(ELEC)=-21124.942 | | E(HARM)=0.000 E(CDIH)=0.492 E(NCS )=0.000 E(NOE )=44.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16897.290 grad(E)=0.753 E(BOND)=567.020 E(ANGL)=194.978 | | E(DIHE)=1474.639 E(IMPR)=67.449 E(VDW )=1881.799 E(ELEC)=-21127.889 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=44.144 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16897.673 grad(E)=1.041 E(BOND)=567.338 E(ANGL)=195.005 | | E(DIHE)=1474.572 E(IMPR)=67.727 E(VDW )=1882.745 E(ELEC)=-21129.718 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=44.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-16898.450 grad(E)=1.872 E(BOND)=568.220 E(ANGL)=194.990 | | E(DIHE)=1474.562 E(IMPR)=68.748 E(VDW )=1885.272 E(ELEC)=-21134.811 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=43.912 | | 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= 66 ------ stepsize= -0.0002 ----------------------- | Etotal =-16899.202 grad(E)=1.013 E(BOND)=567.668 E(ANGL)=194.881 | | E(DIHE)=1474.560 E(IMPR)=67.600 E(VDW )=1884.205 E(ELEC)=-21132.717 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=43.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16900.985 grad(E)=0.750 E(BOND)=568.229 E(ANGL)=194.687 | | E(DIHE)=1474.508 E(IMPR)=67.215 E(VDW )=1885.669 E(ELEC)=-21135.853 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=43.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16901.087 grad(E)=0.928 E(BOND)=568.531 E(ANGL)=194.704 | | E(DIHE)=1474.495 E(IMPR)=67.306 E(VDW )=1886.127 E(ELEC)=-21136.799 | | E(HARM)=0.000 E(CDIH)=0.555 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16902.718 grad(E)=0.996 E(BOND)=568.817 E(ANGL)=194.509 | | E(DIHE)=1474.606 E(IMPR)=66.919 E(VDW )=1887.816 E(ELEC)=-21140.067 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=44.121 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16902.719 grad(E)=1.028 E(BOND)=568.838 E(ANGL)=194.510 | | E(DIHE)=1474.610 E(IMPR)=66.936 E(VDW )=1887.871 E(ELEC)=-21140.171 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=44.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16904.030 grad(E)=1.134 E(BOND)=568.573 E(ANGL)=194.373 | | E(DIHE)=1474.666 E(IMPR)=66.655 E(VDW )=1889.731 E(ELEC)=-21142.988 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16904.083 grad(E)=0.931 E(BOND)=568.559 E(ANGL)=194.361 | | E(DIHE)=1474.655 E(IMPR)=66.534 E(VDW )=1889.417 E(ELEC)=-21142.525 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=44.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16905.431 grad(E)=0.705 E(BOND)=567.754 E(ANGL)=194.195 | | E(DIHE)=1474.546 E(IMPR)=66.196 E(VDW )=1890.782 E(ELEC)=-21144.018 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=44.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16905.490 grad(E)=0.853 E(BOND)=567.612 E(ANGL)=194.193 | | E(DIHE)=1474.521 E(IMPR)=66.278 E(VDW )=1891.140 E(ELEC)=-21144.400 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=44.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16907.057 grad(E)=0.636 E(BOND)=566.748 E(ANGL)=194.056 | | E(DIHE)=1474.479 E(IMPR)=65.889 E(VDW )=1892.727 E(ELEC)=-21146.240 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=44.704 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16907.244 grad(E)=0.848 E(BOND)=566.516 E(ANGL)=194.098 | | E(DIHE)=1474.463 E(IMPR)=65.940 E(VDW )=1893.517 E(ELEC)=-21147.126 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=44.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-16908.285 grad(E)=1.360 E(BOND)=566.618 E(ANGL)=194.472 | | E(DIHE)=1474.365 E(IMPR)=66.519 E(VDW )=1895.920 E(ELEC)=-21151.716 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=44.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16908.483 grad(E)=0.941 E(BOND)=566.489 E(ANGL)=194.298 | | E(DIHE)=1474.390 E(IMPR)=66.048 E(VDW )=1895.221 E(ELEC)=-21150.410 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=44.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16909.664 grad(E)=0.778 E(BOND)=566.993 E(ANGL)=194.634 | | E(DIHE)=1474.464 E(IMPR)=65.952 E(VDW )=1897.054 E(ELEC)=-21154.378 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=45.018 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16909.667 grad(E)=0.743 E(BOND)=566.958 E(ANGL)=194.610 | | E(DIHE)=1474.460 E(IMPR)=65.926 E(VDW )=1896.972 E(ELEC)=-21154.203 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=45.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16910.658 grad(E)=0.638 E(BOND)=567.140 E(ANGL)=194.375 | | E(DIHE)=1474.520 E(IMPR)=65.856 E(VDW )=1898.255 E(ELEC)=-21156.453 | | E(HARM)=0.000 E(CDIH)=0.616 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16910.790 grad(E)=0.891 E(BOND)=567.328 E(ANGL)=194.310 | | E(DIHE)=1474.552 E(IMPR)=66.038 E(VDW )=1898.936 E(ELEC)=-21157.630 | | E(HARM)=0.000 E(CDIH)=0.628 E(NCS )=0.000 E(NOE )=45.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16911.854 grad(E)=0.860 E(BOND)=567.914 E(ANGL)=193.964 | | E(DIHE)=1474.702 E(IMPR)=65.772 E(VDW )=1900.999 E(ELEC)=-21160.890 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=45.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16911.857 grad(E)=0.815 E(BOND)=567.873 E(ANGL)=193.974 | | E(DIHE)=1474.694 E(IMPR)=65.750 E(VDW )=1900.893 E(ELEC)=-21160.724 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=45.073 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16913.024 grad(E)=0.614 E(BOND)=568.425 E(ANGL)=193.651 | | E(DIHE)=1474.761 E(IMPR)=65.506 E(VDW )=1902.509 E(ELEC)=-21163.540 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=45.089 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16913.145 grad(E)=0.808 E(BOND)=568.770 E(ANGL)=193.573 | | E(DIHE)=1474.793 E(IMPR)=65.609 E(VDW )=1903.238 E(ELEC)=-21164.784 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=45.097 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16914.444 grad(E)=0.732 E(BOND)=569.873 E(ANGL)=193.336 | | E(DIHE)=1474.803 E(IMPR)=65.660 E(VDW )=1905.704 E(ELEC)=-21169.448 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=45.061 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16914.445 grad(E)=0.750 E(BOND)=569.908 E(ANGL)=193.336 | | E(DIHE)=1474.804 E(IMPR)=65.677 E(VDW )=1905.766 E(ELEC)=-21169.564 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=45.060 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16915.646 grad(E)=0.776 E(BOND)=570.537 E(ANGL)=192.908 | | E(DIHE)=1474.871 E(IMPR)=65.974 E(VDW )=1908.160 E(ELEC)=-21173.707 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=45.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16915.653 grad(E)=0.836 E(BOND)=570.612 E(ANGL)=192.888 | | E(DIHE)=1474.876 E(IMPR)=66.042 E(VDW )=1908.354 E(ELEC)=-21174.037 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=45.009 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16916.426 grad(E)=1.047 E(BOND)=570.800 E(ANGL)=192.689 | | E(DIHE)=1474.829 E(IMPR)=66.182 E(VDW )=1911.087 E(ELEC)=-21177.583 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=44.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16916.541 grad(E)=0.738 E(BOND)=570.686 E(ANGL)=192.709 | | E(DIHE)=1474.840 E(IMPR)=65.933 E(VDW )=1910.356 E(ELEC)=-21176.647 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=44.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16917.494 grad(E)=0.559 E(BOND)=570.043 E(ANGL)=192.665 | | E(DIHE)=1474.769 E(IMPR)=65.637 E(VDW )=1911.920 E(ELEC)=-21178.066 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=44.968 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16917.652 grad(E)=0.778 E(BOND)=569.770 E(ANGL)=192.722 | | E(DIHE)=1474.728 E(IMPR)=65.654 E(VDW )=1912.879 E(ELEC)=-21178.920 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=44.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16918.362 grad(E)=1.112 E(BOND)=568.850 E(ANGL)=192.812 | | E(DIHE)=1474.777 E(IMPR)=65.991 E(VDW )=1915.336 E(ELEC)=-21181.611 | | E(HARM)=0.000 E(CDIH)=0.574 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16918.468 grad(E)=0.791 E(BOND)=569.045 E(ANGL)=192.758 | | E(DIHE)=1474.762 E(IMPR)=65.697 E(VDW )=1914.678 E(ELEC)=-21180.900 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=44.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16919.534 grad(E)=0.531 E(BOND)=568.609 E(ANGL)=192.939 | | E(DIHE)=1474.856 E(IMPR)=65.585 E(VDW )=1916.493 E(ELEC)=-21183.492 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=44.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16919.645 grad(E)=0.681 E(BOND)=568.527 E(ANGL)=193.089 | | E(DIHE)=1474.901 E(IMPR)=65.693 E(VDW )=1917.307 E(ELEC)=-21184.634 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=44.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-16920.731 grad(E)=0.554 E(BOND)=568.509 E(ANGL)=193.762 | | E(DIHE)=1474.796 E(IMPR)=65.287 E(VDW )=1919.335 E(ELEC)=-21187.798 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=44.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16920.799 grad(E)=0.698 E(BOND)=568.587 E(ANGL)=194.030 | | E(DIHE)=1474.765 E(IMPR)=65.285 E(VDW )=1919.997 E(ELEC)=-21188.813 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=44.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-16921.343 grad(E)=1.203 E(BOND)=568.833 E(ANGL)=193.788 | | E(DIHE)=1474.734 E(IMPR)=65.932 E(VDW )=1922.801 E(ELEC)=-21192.659 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=44.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16921.554 grad(E)=0.749 E(BOND)=568.667 E(ANGL)=193.819 | | E(DIHE)=1474.742 E(IMPR)=65.458 E(VDW )=1921.823 E(ELEC)=-21191.331 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=44.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16922.281 grad(E)=0.676 E(BOND)=568.853 E(ANGL)=193.265 | | E(DIHE)=1474.720 E(IMPR)=65.865 E(VDW )=1923.653 E(ELEC)=-21193.875 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=44.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16922.282 grad(E)=0.650 E(BOND)=568.841 E(ANGL)=193.282 | | E(DIHE)=1474.721 E(IMPR)=65.832 E(VDW )=1923.586 E(ELEC)=-21193.782 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=44.671 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16923.084 grad(E)=0.479 E(BOND)=569.130 E(ANGL)=193.264 | | E(DIHE)=1474.685 E(IMPR)=65.654 E(VDW )=1924.937 E(ELEC)=-21196.006 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=44.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-16923.298 grad(E)=0.693 E(BOND)=569.530 E(ANGL)=193.337 | | E(DIHE)=1474.658 E(IMPR)=65.697 E(VDW )=1926.095 E(ELEC)=-21197.884 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=44.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16923.878 grad(E)=1.074 E(BOND)=571.021 E(ANGL)=193.486 | | E(DIHE)=1474.563 E(IMPR)=66.006 E(VDW )=1928.843 E(ELEC)=-21202.996 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=44.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-16924.009 grad(E)=0.722 E(BOND)=570.518 E(ANGL)=193.408 | | E(DIHE)=1474.590 E(IMPR)=65.707 E(VDW )=1928.012 E(ELEC)=-21201.462 | | E(HARM)=0.000 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=44.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16924.931 grad(E)=0.490 E(BOND)=571.637 E(ANGL)=193.317 | | E(DIHE)=1474.654 E(IMPR)=65.626 E(VDW )=1929.992 E(ELEC)=-21205.293 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=44.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16925.021 grad(E)=0.627 E(BOND)=572.210 E(ANGL)=193.339 | | E(DIHE)=1474.684 E(IMPR)=65.713 E(VDW )=1930.841 E(ELEC)=-21206.913 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=44.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16925.984 grad(E)=0.593 E(BOND)=572.439 E(ANGL)=193.070 | | E(DIHE)=1474.649 E(IMPR)=65.701 E(VDW )=1932.837 E(ELEC)=-21209.826 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=44.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16926.055 grad(E)=0.773 E(BOND)=572.609 E(ANGL)=193.030 | | E(DIHE)=1474.641 E(IMPR)=65.805 E(VDW )=1933.555 E(ELEC)=-21210.858 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=44.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16926.371 grad(E)=1.194 E(BOND)=572.680 E(ANGL)=192.874 | | E(DIHE)=1474.719 E(IMPR)=66.056 E(VDW )=1936.277 E(ELEC)=-21214.206 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=44.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-16926.665 grad(E)=0.630 E(BOND)=572.583 E(ANGL)=192.894 | | E(DIHE)=1474.685 E(IMPR)=65.656 E(VDW )=1935.154 E(ELEC)=-21212.838 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=44.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16927.282 grad(E)=0.446 E(BOND)=572.231 E(ANGL)=192.834 | | E(DIHE)=1474.722 E(IMPR)=65.610 E(VDW )=1936.236 E(ELEC)=-21214.092 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=44.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-16927.502 grad(E)=0.632 E(BOND)=572.007 E(ANGL)=192.851 | | E(DIHE)=1474.772 E(IMPR)=65.734 E(VDW )=1937.386 E(ELEC)=-21215.407 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=44.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16928.272 grad(E)=0.705 E(BOND)=571.282 E(ANGL)=193.579 | | E(DIHE)=1474.519 E(IMPR)=65.834 E(VDW )=1939.603 E(ELEC)=-21218.174 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=44.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16928.277 grad(E)=0.652 E(BOND)=571.320 E(ANGL)=193.517 | | E(DIHE)=1474.536 E(IMPR)=65.794 E(VDW )=1939.440 E(ELEC)=-21217.973 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=44.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16929.009 grad(E)=0.742 E(BOND)=570.573 E(ANGL)=193.915 | | E(DIHE)=1474.530 E(IMPR)=65.839 E(VDW )=1941.474 E(ELEC)=-21220.393 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=44.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16929.011 grad(E)=0.702 E(BOND)=570.603 E(ANGL)=193.888 | | E(DIHE)=1474.530 E(IMPR)=65.813 E(VDW )=1941.365 E(ELEC)=-21220.264 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=44.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16929.784 grad(E)=0.562 E(BOND)=570.002 E(ANGL)=193.803 | | E(DIHE)=1474.639 E(IMPR)=65.670 E(VDW )=1943.343 E(ELEC)=-21222.274 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=44.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16929.786 grad(E)=0.592 E(BOND)=569.978 E(ANGL)=193.805 | | E(DIHE)=1474.646 E(IMPR)=65.683 E(VDW )=1943.454 E(ELEC)=-21222.385 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=44.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16930.474 grad(E)=0.516 E(BOND)=569.645 E(ANGL)=193.587 | | E(DIHE)=1474.637 E(IMPR)=65.615 E(VDW )=1944.968 E(ELEC)=-21223.941 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=44.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16930.519 grad(E)=0.657 E(BOND)=569.592 E(ANGL)=193.550 | | E(DIHE)=1474.636 E(IMPR)=65.674 E(VDW )=1945.469 E(ELEC)=-21224.450 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=44.469 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16930.880 grad(E)=0.937 E(BOND)=569.911 E(ANGL)=193.508 | | E(DIHE)=1474.536 E(IMPR)=65.802 E(VDW )=1947.471 E(ELEC)=-21227.191 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=44.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16931.005 grad(E)=0.581 E(BOND)=569.762 E(ANGL)=193.497 | | E(DIHE)=1474.567 E(IMPR)=65.587 E(VDW )=1946.793 E(ELEC)=-21226.270 | | E(HARM)=0.000 E(CDIH)=0.530 E(NCS )=0.000 E(NOE )=44.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16931.572 grad(E)=0.411 E(BOND)=570.219 E(ANGL)=193.424 | | E(DIHE)=1474.575 E(IMPR)=65.465 E(VDW )=1947.802 E(ELEC)=-21228.219 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=44.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-16931.751 grad(E)=0.578 E(BOND)=570.772 E(ANGL)=193.429 | | E(DIHE)=1474.585 E(IMPR)=65.500 E(VDW )=1948.776 E(ELEC)=-21230.078 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=44.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16932.380 grad(E)=0.705 E(BOND)=572.085 E(ANGL)=193.068 | | E(DIHE)=1474.594 E(IMPR)=65.720 E(VDW )=1950.704 E(ELEC)=-21233.986 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=44.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16932.394 grad(E)=0.611 E(BOND)=571.896 E(ANGL)=193.101 | | E(DIHE)=1474.592 E(IMPR)=65.636 E(VDW )=1950.457 E(ELEC)=-21233.489 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=44.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-16933.018 grad(E)=0.611 E(BOND)=572.803 E(ANGL)=192.907 | | E(DIHE)=1474.396 E(IMPR)=65.679 E(VDW )=1952.054 E(ELEC)=-21236.355 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=44.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16933.019 grad(E)=0.593 E(BOND)=572.772 E(ANGL)=192.909 | | E(DIHE)=1474.402 E(IMPR)=65.668 E(VDW )=1952.007 E(ELEC)=-21236.272 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=44.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16933.602 grad(E)=0.570 E(BOND)=573.240 E(ANGL)=192.853 | | E(DIHE)=1474.284 E(IMPR)=65.521 E(VDW )=1953.412 E(ELEC)=-21238.489 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=45.055 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16933.602 grad(E)=0.564 E(BOND)=573.233 E(ANGL)=192.853 | | E(DIHE)=1474.286 E(IMPR)=65.519 E(VDW )=1953.396 E(ELEC)=-21238.464 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=45.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16934.223 grad(E)=0.509 E(BOND)=573.315 E(ANGL)=192.742 | | E(DIHE)=1474.424 E(IMPR)=65.275 E(VDW )=1954.746 E(ELEC)=-21240.405 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=45.118 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16934.244 grad(E)=0.609 E(BOND)=573.365 E(ANGL)=192.739 | | E(DIHE)=1474.456 E(IMPR)=65.277 E(VDW )=1955.050 E(ELEC)=-21240.836 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=45.133 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16934.615 grad(E)=0.857 E(BOND)=573.201 E(ANGL)=192.713 | | E(DIHE)=1474.587 E(IMPR)=65.444 E(VDW )=1956.726 E(ELEC)=-21243.079 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=45.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-16934.696 grad(E)=0.575 E(BOND)=573.220 E(ANGL)=192.699 | | E(DIHE)=1474.547 E(IMPR)=65.262 E(VDW )=1956.226 E(ELEC)=-21242.416 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=45.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16935.239 grad(E)=0.383 E(BOND)=572.781 E(ANGL)=192.745 | | E(DIHE)=1474.570 E(IMPR)=65.237 E(VDW )=1957.241 E(ELEC)=-21243.581 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=45.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16935.318 grad(E)=0.501 E(BOND)=572.602 E(ANGL)=192.814 | | E(DIHE)=1474.586 E(IMPR)=65.324 E(VDW )=1957.809 E(ELEC)=-21244.223 | | E(HARM)=0.000 E(CDIH)=0.578 E(NCS )=0.000 E(NOE )=45.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16935.876 grad(E)=0.424 E(BOND)=571.857 E(ANGL)=192.648 | | E(DIHE)=1474.662 E(IMPR)=65.223 E(VDW )=1958.956 E(ELEC)=-21244.952 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=45.175 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-16935.895 grad(E)=0.505 E(BOND)=571.725 E(ANGL)=192.630 | | E(DIHE)=1474.681 E(IMPR)=65.249 E(VDW )=1959.210 E(ELEC)=-21245.112 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=45.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16936.348 grad(E)=0.720 E(BOND)=571.124 E(ANGL)=192.361 | | E(DIHE)=1474.621 E(IMPR)=65.534 E(VDW )=1960.355 E(ELEC)=-21246.009 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=45.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16936.370 grad(E)=0.586 E(BOND)=571.207 E(ANGL)=192.394 | | E(DIHE)=1474.631 E(IMPR)=65.423 E(VDW )=1960.150 E(ELEC)=-21245.851 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=45.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16936.832 grad(E)=0.536 E(BOND)=571.117 E(ANGL)=192.335 | | E(DIHE)=1474.522 E(IMPR)=65.570 E(VDW )=1961.006 E(ELEC)=-21247.001 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=45.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16936.832 grad(E)=0.522 E(BOND)=571.117 E(ANGL)=192.335 | | E(DIHE)=1474.525 E(IMPR)=65.558 E(VDW )=1960.982 E(ELEC)=-21246.969 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=45.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16937.311 grad(E)=0.407 E(BOND)=571.383 E(ANGL)=192.479 | | E(DIHE)=1474.454 E(IMPR)=65.526 E(VDW )=1961.623 E(ELEC)=-21248.321 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=44.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16937.358 grad(E)=0.536 E(BOND)=571.540 E(ANGL)=192.566 | | E(DIHE)=1474.425 E(IMPR)=65.591 E(VDW )=1961.899 E(ELEC)=-21248.894 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=44.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-16937.725 grad(E)=0.717 E(BOND)=572.233 E(ANGL)=192.804 | | E(DIHE)=1474.422 E(IMPR)=65.644 E(VDW )=1962.737 E(ELEC)=-21250.952 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=44.828 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-16937.762 grad(E)=0.537 E(BOND)=572.050 E(ANGL)=192.735 | | E(DIHE)=1474.422 E(IMPR)=65.550 E(VDW )=1962.541 E(ELEC)=-21250.476 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=44.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16938.277 grad(E)=0.367 E(BOND)=572.524 E(ANGL)=192.691 | | E(DIHE)=1474.361 E(IMPR)=65.618 E(VDW )=1963.137 E(ELEC)=-21251.924 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=44.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16938.320 grad(E)=0.462 E(BOND)=572.750 E(ANGL)=192.702 | | E(DIHE)=1474.339 E(IMPR)=65.718 E(VDW )=1963.368 E(ELEC)=-21252.475 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=44.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16938.837 grad(E)=0.390 E(BOND)=573.212 E(ANGL)=192.531 | | E(DIHE)=1474.364 E(IMPR)=65.740 E(VDW )=1964.042 E(ELEC)=-21253.916 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=44.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16938.873 grad(E)=0.499 E(BOND)=573.419 E(ANGL)=192.498 | | E(DIHE)=1474.373 E(IMPR)=65.807 E(VDW )=1964.277 E(ELEC)=-21254.409 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=44.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16939.053 grad(E)=0.956 E(BOND)=574.190 E(ANGL)=192.710 | | E(DIHE)=1474.339 E(IMPR)=66.131 E(VDW )=1965.173 E(ELEC)=-21256.613 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=44.453 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16939.204 grad(E)=0.536 E(BOND)=573.844 E(ANGL)=192.602 | | E(DIHE)=1474.352 E(IMPR)=65.842 E(VDW )=1964.808 E(ELEC)=-21255.726 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=44.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16939.633 grad(E)=0.355 E(BOND)=574.171 E(ANGL)=192.951 | | E(DIHE)=1474.343 E(IMPR)=65.670 E(VDW )=1965.323 E(ELEC)=-21257.082 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=44.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.676 grad(E)=0.451 E(BOND)=574.353 E(ANGL)=193.126 | | E(DIHE)=1474.340 E(IMPR)=65.663 E(VDW )=1965.547 E(ELEC)=-21257.663 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=44.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.071 grad(E)=0.431 E(BOND)=574.239 E(ANGL)=193.252 | | E(DIHE)=1474.304 E(IMPR)=65.719 E(VDW )=1966.033 E(ELEC)=-21258.566 | | E(HARM)=0.000 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=44.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16940.085 grad(E)=0.517 E(BOND)=574.232 E(ANGL)=193.291 | | E(DIHE)=1474.296 E(IMPR)=65.774 E(VDW )=1966.143 E(ELEC)=-21258.768 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=44.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16940.470 grad(E)=0.498 E(BOND)=573.779 E(ANGL)=193.355 | | E(DIHE)=1474.237 E(IMPR)=65.657 E(VDW )=1966.729 E(ELEC)=-21259.227 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=44.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16940.471 grad(E)=0.470 E(BOND)=573.799 E(ANGL)=193.348 | | E(DIHE)=1474.240 E(IMPR)=65.650 E(VDW )=1966.697 E(ELEC)=-21259.203 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=44.423 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16940.877 grad(E)=0.357 E(BOND)=573.270 E(ANGL)=193.244 | | E(DIHE)=1474.241 E(IMPR)=65.478 E(VDW )=1967.133 E(ELEC)=-21259.297 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=44.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16940.910 grad(E)=0.457 E(BOND)=573.102 E(ANGL)=193.223 | | E(DIHE)=1474.242 E(IMPR)=65.477 E(VDW )=1967.301 E(ELEC)=-21259.331 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=44.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16941.320 grad(E)=0.466 E(BOND)=572.681 E(ANGL)=193.029 | | E(DIHE)=1474.223 E(IMPR)=65.557 E(VDW )=1967.911 E(ELEC)=-21259.869 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=44.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16941.320 grad(E)=0.459 E(BOND)=572.685 E(ANGL)=193.030 | | E(DIHE)=1474.223 E(IMPR)=65.553 E(VDW )=1967.903 E(ELEC)=-21259.862 | | E(HARM)=0.000 E(CDIH)=0.548 E(NCS )=0.000 E(NOE )=44.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16941.611 grad(E)=0.696 E(BOND)=572.476 E(ANGL)=192.990 | | E(DIHE)=1474.330 E(IMPR)=65.638 E(VDW )=1968.532 E(ELEC)=-21260.843 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=44.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16941.637 grad(E)=0.530 E(BOND)=572.508 E(ANGL)=192.989 | | E(DIHE)=1474.306 E(IMPR)=65.556 E(VDW )=1968.389 E(ELEC)=-21260.624 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=44.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16942.055 grad(E)=0.341 E(BOND)=572.409 E(ANGL)=193.011 | | E(DIHE)=1474.376 E(IMPR)=65.345 E(VDW )=1968.892 E(ELEC)=-21261.441 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=44.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16942.101 grad(E)=0.433 E(BOND)=572.408 E(ANGL)=193.047 | | E(DIHE)=1474.409 E(IMPR)=65.316 E(VDW )=1969.127 E(ELEC)=-21261.814 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=44.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16942.454 grad(E)=0.428 E(BOND)=572.338 E(ANGL)=192.877 | | E(DIHE)=1474.459 E(IMPR)=65.149 E(VDW )=1969.610 E(ELEC)=-21262.378 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=44.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16942.462 grad(E)=0.494 E(BOND)=572.338 E(ANGL)=192.857 | | E(DIHE)=1474.468 E(IMPR)=65.150 E(VDW )=1969.692 E(ELEC)=-21262.472 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=44.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16942.800 grad(E)=0.444 E(BOND)=572.587 E(ANGL)=192.532 | | E(DIHE)=1474.528 E(IMPR)=65.124 E(VDW )=1970.179 E(ELEC)=-21263.320 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=44.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16942.801 grad(E)=0.417 E(BOND)=572.567 E(ANGL)=192.548 | | E(DIHE)=1474.524 E(IMPR)=65.114 E(VDW )=1970.150 E(ELEC)=-21263.271 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=44.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.143 grad(E)=0.305 E(BOND)=573.057 E(ANGL)=192.436 | | E(DIHE)=1474.554 E(IMPR)=65.107 E(VDW )=1970.394 E(ELEC)=-21264.266 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=45.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16943.210 grad(E)=0.427 E(BOND)=573.443 E(ANGL)=192.388 | | E(DIHE)=1474.575 E(IMPR)=65.180 E(VDW )=1970.564 E(ELEC)=-21264.943 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=45.009 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16943.539 grad(E)=0.551 E(BOND)=574.514 E(ANGL)=192.656 | | E(DIHE)=1474.530 E(IMPR)=65.143 E(VDW )=1970.897 E(ELEC)=-21266.825 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=44.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16943.552 grad(E)=0.455 E(BOND)=574.320 E(ANGL)=192.601 | | E(DIHE)=1474.537 E(IMPR)=65.112 E(VDW )=1970.841 E(ELEC)=-21266.516 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=44.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16943.781 grad(E)=0.608 E(BOND)=574.811 E(ANGL)=192.723 | | E(DIHE)=1474.502 E(IMPR)=65.158 E(VDW )=1971.160 E(ELEC)=-21267.615 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=44.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-16943.809 grad(E)=0.443 E(BOND)=574.675 E(ANGL)=192.683 | | E(DIHE)=1474.511 E(IMPR)=65.087 E(VDW )=1971.080 E(ELEC)=-21267.344 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=44.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.145 grad(E)=0.291 E(BOND)=574.585 E(ANGL)=192.500 | | E(DIHE)=1474.487 E(IMPR)=65.181 E(VDW )=1971.301 E(ELEC)=-21267.633 | | E(HARM)=0.000 E(CDIH)=0.560 E(NCS )=0.000 E(NOE )=44.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16944.204 grad(E)=0.384 E(BOND)=574.580 E(ANGL)=192.416 | | E(DIHE)=1474.475 E(IMPR)=65.302 E(VDW )=1971.443 E(ELEC)=-21267.813 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=44.834 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16944.546 grad(E)=0.404 E(BOND)=574.064 E(ANGL)=192.561 | | E(DIHE)=1474.510 E(IMPR)=65.244 E(VDW )=1971.584 E(ELEC)=-21267.854 | | E(HARM)=0.000 E(CDIH)=0.581 E(NCS )=0.000 E(NOE )=44.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16944.555 grad(E)=0.472 E(BOND)=573.985 E(ANGL)=192.597 | | E(DIHE)=1474.517 E(IMPR)=65.260 E(VDW )=1971.610 E(ELEC)=-21267.861 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=44.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.836 grad(E)=0.490 E(BOND)=573.520 E(ANGL)=192.916 | | E(DIHE)=1474.552 E(IMPR)=65.255 E(VDW )=1971.700 E(ELEC)=-21268.060 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=44.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16944.848 grad(E)=0.402 E(BOND)=573.585 E(ANGL)=192.856 | | E(DIHE)=1474.546 E(IMPR)=65.219 E(VDW )=1971.685 E(ELEC)=-21268.028 | | E(HARM)=0.000 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=44.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16945.157 grad(E)=0.289 E(BOND)=573.357 E(ANGL)=192.931 | | E(DIHE)=1474.541 E(IMPR)=65.293 E(VDW )=1971.694 E(ELEC)=-21268.207 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=44.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-16945.238 grad(E)=0.410 E(BOND)=573.226 E(ANGL)=193.031 | | E(DIHE)=1474.539 E(IMPR)=65.424 E(VDW )=1971.705 E(ELEC)=-21268.354 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=44.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-16945.357 grad(E)=0.805 E(BOND)=572.712 E(ANGL)=193.124 | | E(DIHE)=1474.516 E(IMPR)=65.591 E(VDW )=1971.677 E(ELEC)=-21268.075 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=44.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-16945.468 grad(E)=0.444 E(BOND)=572.897 E(ANGL)=193.070 | | E(DIHE)=1474.524 E(IMPR)=65.410 E(VDW )=1971.686 E(ELEC)=-21268.191 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=44.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16945.760 grad(E)=0.305 E(BOND)=572.568 E(ANGL)=192.993 | | E(DIHE)=1474.495 E(IMPR)=65.342 E(VDW )=1971.647 E(ELEC)=-21267.898 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=44.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16945.783 grad(E)=0.383 E(BOND)=572.470 E(ANGL)=192.980 | | E(DIHE)=1474.485 E(IMPR)=65.359 E(VDW )=1971.635 E(ELEC)=-21267.790 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=44.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.089 grad(E)=0.298 E(BOND)=572.525 E(ANGL)=192.791 | | E(DIHE)=1474.538 E(IMPR)=65.355 E(VDW )=1971.575 E(ELEC)=-21267.909 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=44.469 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16946.119 grad(E)=0.394 E(BOND)=572.578 E(ANGL)=192.729 | | E(DIHE)=1474.563 E(IMPR)=65.401 E(VDW )=1971.552 E(ELEC)=-21267.959 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=44.451 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16946.409 grad(E)=0.464 E(BOND)=573.262 E(ANGL)=192.841 | | E(DIHE)=1474.506 E(IMPR)=65.363 E(VDW )=1971.443 E(ELEC)=-21268.779 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=44.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.415 grad(E)=0.404 E(BOND)=573.168 E(ANGL)=192.820 | | E(DIHE)=1474.512 E(IMPR)=65.345 E(VDW )=1971.455 E(ELEC)=-21268.679 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=44.400 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16946.658 grad(E)=0.495 E(BOND)=573.919 E(ANGL)=192.935 | | E(DIHE)=1474.543 E(IMPR)=65.240 E(VDW )=1971.266 E(ELEC)=-21269.493 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=44.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.666 grad(E)=0.417 E(BOND)=573.797 E(ANGL)=192.912 | | E(DIHE)=1474.538 E(IMPR)=65.228 E(VDW )=1971.293 E(ELEC)=-21269.372 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=44.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16946.925 grad(E)=0.359 E(BOND)=574.303 E(ANGL)=192.741 | | E(DIHE)=1474.597 E(IMPR)=65.222 E(VDW )=1971.024 E(ELEC)=-21269.739 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=44.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16946.925 grad(E)=0.370 E(BOND)=574.322 E(ANGL)=192.736 | | E(DIHE)=1474.599 E(IMPR)=65.226 E(VDW )=1971.015 E(ELEC)=-21269.751 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=44.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 0 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 0 of 793 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.619 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.319 E(NOE)= 5.077 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 793 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 78 ========== set-i-atoms 66 TYR HN set-j-atoms 66 TYR HB2 R= 3.510 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.210 E(NOE)= 2.210 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.997 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.267 E(NOE)= 3.573 ========== spectrum 1 restraint 282 ========== set-i-atoms 53 SER HA set-j-atoms 54 GLN HN R= 3.362 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.222 E(NOE)= 2.466 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.883 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.750 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.270 E(NOE)= 3.651 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.619 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.319 E(NOE)= 5.077 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 793 NOEs X-PLOR> evaluate ($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)= 0.743 ========== spectrum 1 restraint 22 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 42 ========== set-i-atoms 33 THR HA set-j-atoms 33 THR HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.161 E(NOE)= 1.293 ========== spectrum 1 restraint 64 ========== set-i-atoms 30 ASN HN set-j-atoms 30 ASN HB1 R= 3.445 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.175 E(NOE)= 1.539 ========== spectrum 1 restraint 74 ========== set-i-atoms 47 LEU HA set-j-atoms 47 LEU HB1 R= 2.963 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.163 E(NOE)= 1.322 ========== spectrum 1 restraint 78 ========== set-i-atoms 66 TYR HN set-j-atoms 66 TYR HB2 R= 3.510 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.210 E(NOE)= 2.210 ========== spectrum 1 restraint 90 ========== set-i-atoms 40 HIS HA set-j-atoms 43 ARG HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.921 ========== spectrum 1 restraint 99 ========== set-i-atoms 19 LEU HB2 set-j-atoms 19 LEU HG R= 2.936 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 144 ========== set-i-atoms 21 CYS HB2 set-j-atoms 34 HIS HE1 R= 3.997 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.267 E(NOE)= 3.573 ========== 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)= 1.807 ========== spectrum 1 restraint 185 ========== set-i-atoms 18 CYS HB1 set-j-atoms 31 LEU HG R= 5.521 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.181 E(NOE)= 1.636 ========== spectrum 1 restraint 208 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG1 R= 3.841 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.171 E(NOE)= 1.465 ========== spectrum 1 restraint 257 ========== set-i-atoms 54 GLN HA set-j-atoms 57 ALA HB1 57 ALA HB2 57 ALA HB3 R= 4.526 NOE= 0.00 (- 0.00/+ 4.33) Delta= -0.196 E(NOE)= 1.921 ========== spectrum 1 restraint 282 ========== set-i-atoms 53 SER HA set-j-atoms 54 GLN HN R= 3.362 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.222 E(NOE)= 2.466 ========== spectrum 1 restraint 294 ========== set-i-atoms 5 GLU HN set-j-atoms 5 GLU HA R= 2.820 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 318 ========== set-i-atoms 26 ILE HN set-j-atoms 26 ILE HB R= 3.563 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.143 E(NOE)= 1.027 ========== spectrum 1 restraint 386 ========== set-i-atoms 24 TYR HN set-j-atoms 24 TYR HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.170 E(NOE)= 1.444 ========== spectrum 1 restraint 434 ========== set-i-atoms 44 LEU HN set-j-atoms 44 LEU HG R= 3.941 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 508 ========== set-i-atoms 40 HIS HD2 set-j-atoms 41 LYS HG2 R= 3.883 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 518 ========== set-i-atoms 31 LEU HG set-j-atoms 35 PHE HZ R= 3.750 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.270 E(NOE)= 3.651 ========== spectrum 1 restraint 695 ========== set-i-atoms 34 HIS HE1 set-j-atoms 40 HIS HB1 40 HIS HB2 R= 4.619 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.319 E(NOE)= 5.077 ========== spectrum 1 restraint 742 ========== set-i-atoms 42 LYS HG1 42 LYS HG2 set-j-atoms 44 LEU HN R= 4.837 NOE= 0.00 (- 0.00/+ 4.67) Delta= -0.167 E(NOE)= 1.396 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 22 of 793 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 22 of 793 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.334450E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.453 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.453408 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 CB | 21 SG ) 1.728 1.808 -0.080 1.603 250.000 ( 40 CB | 40 CG ) 1.442 1.497 -0.055 0.744 250.000 ( 40 CG | 40 CD2 ) 1.293 1.354 -0.061 0.917 250.000 ( 54 CA | 54 CB ) 1.588 1.530 0.058 0.840 250.000 ( 66 N | 66 CA ) 1.407 1.458 -0.051 0.657 250.000 ( 68 ZN1 | 34 NE2 ) 1.943 2.000 -0.057 0.811 250.000 ( 68 ZN1 | 40 NE2 ) 1.933 2.000 -0.067 1.132 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.020 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.201481E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 19 CB | 19 CG | 19 HG ) 103.751 109.249 -5.498 0.460 50.000 ( 21 CA | 21 CB | 21 HB2 ) 118.933 109.283 9.650 1.418 50.000 ( 21 HB2 | 21 CB | 21 SG ) 101.002 107.919 -6.917 0.729 50.000 ( 29 CB | 29 OG1 | 29 HG1 ) 104.393 109.500 -5.107 0.397 50.000 ( 34 ND1 | 34 CE1 | 34 HE1 ) 133.288 125.838 7.449 0.845 50.000 ( 34 HE1 | 34 CE1 | 34 NE2 ) 117.542 125.838 -8.296 1.048 50.000 ( 35 CA | 35 CB | 35 HB1 ) 102.976 109.283 -6.307 0.606 50.000 ( 40 HB2 | 40 CB | 40 CG ) 100.341 108.120 -7.778 0.921 50.000 ( 40 CG | 40 CD2 | 40 HD2 ) 118.678 126.403 -7.725 0.909 50.000 ( 40 HD2 | 40 CD2 | 40 NE2 ) 134.839 126.436 8.403 1.075 50.000 ( 41 CB | 41 CA | 41 C ) 115.226 110.109 5.117 1.994 250.000 ( 41 HG1 | 41 CG | 41 HG2 ) 100.437 109.407 -8.970 1.226 50.000 ( 41 HG2 | 41 CG | 41 CD ) 114.206 108.724 5.482 0.458 50.000 ( 42 CB | 42 CG | 42 HG1 ) 101.947 108.724 -6.777 0.699 50.000 ( 47 CA | 47 CB | 47 HB1 ) 102.246 109.283 -7.037 0.754 50.000 ( 54 HN | 54 N | 54 CA ) 125.598 119.237 6.361 0.616 50.000 ( 54 HA | 54 CA | 54 C ) 100.981 108.991 -8.010 0.977 50.000 ( 54 CA | 54 CB | 54 CG ) 119.588 114.059 5.529 2.328 250.000 ( 53 C | 54 N | 54 HN ) 111.165 119.249 -8.084 0.995 50.000 ( 67 N | 67 CA | 67 HA ) 101.547 108.051 -6.504 0.644 50.000 ( 67 HA | 67 CA | 67 C ) 102.854 108.991 -6.137 0.574 50.000 ( 21 SG | 68 ZN1 | 40 NE2 ) 99.367 111.000 -11.633 10.306 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.227 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.22741 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 174.185 180.000 5.815 1.030 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 171.759 180.000 8.241 2.069 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -173.527 180.000 -6.473 1.276 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 169.630 180.000 10.370 3.276 100.000 0 ( 40 CG | 40 CB | 40 ND1 | 40 CD2 ) -11.033 -0.024 11.010 11.077 300.000 0 ( 40 CD2 | 40 NE2 | 40 CG | 40 HD2 ) -5.349 0.005 5.354 2.620 300.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) 166.728 180.000 13.272 5.366 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.762 180.000 5.238 0.836 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 171.383 180.000 8.617 2.262 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.632 180.000 6.368 1.235 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 174.489 180.000 5.511 0.925 100.000 0 ( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 173.368 180.000 6.632 4.020 300.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.526 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.52608 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4393 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1042 atoms have been selected out of 4393 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 75558 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-1887.758 grad(E)=2.599 E(BOND)=39.668 E(ANGL)=149.478 | | E(DIHE)=294.920 E(IMPR)=65.226 E(VDW )=-153.068 E(ELEC)=-2328.909 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=44.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4393 ASSFIL: file /u/lytle/bc019267/9valid/c108a/refined_input/refined_18.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= 4393 current= 0 HEAP: maximum use= 2319604 current use= 822672 X-PLOR: total CPU time= 745.7600 s X-PLOR: entry time at 23:05:54 23-Mar-05 X-PLOR: exit time at 23:18:20 23-Mar-05