X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2FGAB%2FCSA%2Flocal%2Fpdb2int%2F1l2y_pdb.out_GB003;fp=examples%2Funres%2FCSA%2FGAB%2FCSA%2Flocal%2Fpdb2int%2F1l2y_pdb.out_GB003;h=0000000000000000000000000000000000000000;hp=5512e356d3fbb2ac26e54a550cb242693220caa2;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/CSA/GAB/CSA/local/pdb2int/1l2y_pdb.out_GB003 b/examples/unres/CSA/GAB/CSA/local/pdb2int/1l2y_pdb.out_GB003 deleted file mode 100644 index 5512e35..0000000 --- a/examples/unres/CSA/GAB/CSA/local/pdb2int/1l2y_pdb.out_GB003 +++ /dev/null @@ -1,221 +0,0 @@ -******************************************************************************** -United-residue force field calculation - parallel job. -******************************************************************************** - MPI: node= 3 iseed= -12238971 - ran_num 9.501085489173544E-002 -RMSDBC = 3.0 -RMSDBC1 = 0.5 -RMSDBC1MAX = 1.5 -DRMS = 0.1 -RMSDBCM = 3.0 -Time limit (min): 960.0 - RESCALE_MODE 0 -Library routine used to diagonalize matrices. - -Energy-term weights (unscaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 0.715340 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 1.985990 (torsional) -WTORD= 1.570690 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.160360 (multi-body 3-rd order) -WCORR4= 0.428870 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlation) -WTURN3= 1.687220 (turns, 3rd order) -WTURN4= 0.662300 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) -WDFA_D= 0.000000 (DFA, distance) -WDFA_T= 0.000000 (DFA, torsional) -WDFA_N= 0.000000 (DFA, number of neighbor) -WDFA_B= 0.000000 (DFA, beta formation) - -Hydrogen-bonding correlation between contact pairs of peptide groups - -Scaling factor of 1,4 SC-p interactions: 0.400 -General scaling factor of SC-p interactions: 1.000 - -Energy-term weights (scaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 0.715340 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 1.985990 (torsional) -WTORD= 1.570690 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.160360 (multi-body 3-rd order) -WCORR4= 0.428870 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlatkion) -WTURN3= 1.687220 (turns, 3rd order) -WTURN4= 0.662300 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) -WDFA_D= 0.000000 (DFA, distance) -WDFA_T= 0.000000 (DFA, torsional) -WDFA_N= 0.000000 (DFA, number of neighbor) -WDFA_B= 0.000000 (DFA, beta formation) - Reference temperature for weights calculation: 300.000000000000 - Parameters of the SS-bond potential: - D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH - 11.0000000000000 AKCT 12.0000000000000 - V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS - 13.7000000000000 - EBR -5.50000000000000 -PDB data will be read from file 1l2y.pdb - Nres: 21 -Backbone and SC coordinates as read from the PDB - 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 - 2 14 ASN -8.608 3.135 -1.618 -10.909 3.249 -2.846 - 3 5 LEU -4.923 4.002 -2.452 -4.502 6.849 -1.550 - 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 - 5 4 ILE -5.857 -0.449 0.613 -7.910 -0.417 1.393 - 6 13 GLN -4.122 -1.167 -2.743 -5.540 -1.315 -5.233 - 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 - 8 5 LEU -1.641 -2.932 1.963 -2.262 -1.871 4.556 - 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 - 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 - 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 - 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 - 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 - 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 - 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 - 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 - 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 - 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 - 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 - 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 - 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 - 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 -nsup= 20 nstart_sup= 2 - ITEL - 1 21 0 - 2 14 1 - 3 5 1 - 4 8 1 - 5 4 1 - 6 13 1 - 7 7 1 - 8 5 1 - 9 19 1 - 10 16 1 - 11 10 1 - 12 10 2 - 13 20 1 - 14 12 1 - 15 12 1 - 16 10 1 - 17 18 2 - 18 20 2 - 19 20 2 - 20 20 1 - 21 12 0 - ns= 0 iss: -dist_dfa.dat is opened! -phi_dfa.dat is opened! -theta_dfa.dat is opened! -nei_dfa.dat is opened! -beta_dfa.dat is opened! -nsup= 20 - nsup= 20 nstart_sup= 2 nstart_seq= 2 - NZ_START= 2 NZ_END= 21 - IZ_SC= 0 - Processor 0 CG group 0 absolute rank 3 nhpb - 0 link_start= 1 link_end 0 - Contact order: 0.337121212121212 - Shifting contacts: 2 2 - 1 TRP 7 TYR 4 - 2 LEU 8 TYR 4 - 3 LYS 9 GLN 6 - 4 GLY 12 TRP 7 - 5 GLY 12 LEU 8 - 6 SER 14 GLY 11 - 7 SER 15 ASP 10 - 8 SER 15 GLY 11 - 9 PRO 19 TRP 7 - 10 PRO 20 LEU 3 - 11 PRO 20 TYR 4 - 12 PRO 20 TRP 7 - -Geometry of the virtual chain. - Res d Theta Gamma Dsc Alpha Beta -D 1 0.000 0.000 0.000 0.000 0.000 0.000 -ASN 2 3.861 0.000 0.000 2.611 90.531 -178.452 -LEU 3 3.876 92.239 0.000 3.016 101.575 -78.530 -TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 -ILE 5 3.871 90.357 45.849 2.196 148.228 -110.333 -GLN 6 3.846 89.090 55.194 2.869 164.593 -141.638 -TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 -LEU 8 3.859 93.032 48.298 2.869 156.202 -108.750 -LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 -ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 -GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 -GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 -PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 -SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 -SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 -GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 -ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 -PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 -PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 -PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 -SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 -D 22 3.858 114.201 180.000 0.000 0.000 0.000 - - -******************************************************************************** - Processor 3: end reading molecular data. -******************************************************************************** - - -Energy evaluation or minimization calculation. - -******************************************************************************** - - Time for energy evaluation 0.000000000000000E+000 - -Virtual-chain energies: - -EVDW= -1.313715E+01 WEIGHT= 1.352790D+00 (SC-SC) -EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p) -EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p) -EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW) -ESTR= 1.489925E+03 WEIGHT= 1.000000D+00 (stretching) -EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) -ESC= 6.169976E+01 WEIGHT= 1.625800D-01 (SC local) -ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional) -ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional) -EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body) -ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local) -ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) -ETURN4= 6.580750E-01 WEIGHT= 6.623000D-01 (turns, 4th order) -ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) -ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) -EDIHC= 0.000000E+00 (dihedral angle constraints) -ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) -UCONST= 0.000000E+00 (Constraint energy) -EDFAD= 0.000000E+00 (DFA distance energy) -EDFAT= 0.000000E+00 (DFA torsion energy) -EDFAN= 0.000000E+00 (DFA NCa energy) -EDFAB= 0.000000E+00 (DFA Beta energy) -ETOT= 1.480518E+03 (total) -RMS deviation from the reference structure: 0.000 - % of native contacts: 100.000 - % of nonnative contacts: 0.000 - contact order: 0.337 -CG processor 3 is finishing work. - Total wall clock time 1.10156250000000 sec