-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_min-rand-oneletter.inp Output file : 1L2Y_min-rand-oneletter.out_GB Sidechain potential file : /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k SCp potential file : /users/adam/unres/PARAM/scp.parm Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/adam/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm Threading database : /users/adam/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - serial job. ******************************************************************************** ### LAST MODIFIED 11/03/09 1:19PM by czarek ++++ Compile info ++++ Version MINI energy and minimization only Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 Library routine used to diagonalize matrices. ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04 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) 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) 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 -10.407 3.153 -2.437 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 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: Boundaries in phi angle sampling: D 1 -180.0 180.0 ASN 2 -180.0 180.0 LEU 3 -180.0 180.0 TYR 4 -180.0 180.0 ILE 5 -180.0 180.0 GLN 6 -180.0 180.0 TRP 7 -180.0 180.0 LEU 8 -180.0 180.0 LYS 9 -180.0 180.0 ASP 10 -180.0 180.0 GLY 11 -180.0 180.0 GLY 12 -180.0 180.0 PRO 13 -180.0 180.0 SER 14 -180.0 180.0 SER 15 -180.0 180.0 GLY 16 -180.0 180.0 ARG 17 -180.0 180.0 PRO 18 -180.0 180.0 PRO 19 -180.0 180.0 PRO 20 -180.0 180.0 SER 21 -180.0 180.0 D 22 -180.0 180.0 nsup= 20 nsup= 20 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 21 IZ_SC= 0 Contact order: 0.000000000000000E+000 Shifting contacts: 2 2 Random-generated initial geometry. 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 3.800 0.000 0.000 1.684 94.624 -178.093 LEU 3 3.800 92.239 0.000 1.939 102.878 -79.236 TYR 4 3.800 92.239 -180.000 2.484 163.195 -7.440 ILE 5 3.800 90.357 45.849 1.776 144.011 -104.516 GLN 6 3.800 89.090 55.194 2.240 170.986 -139.318 TRP 7 3.800 88.657 49.396 2.605 123.650 -21.913 LEU 8 3.800 93.032 48.298 1.939 151.723 -105.899 LYS 9 3.800 94.826 46.843 2.541 106.974 -55.960 ASP 10 3.800 87.966 59.623 1.709 153.447 -128.646 GLY 11 3.800 89.908 56.679 0.000 0.000 0.000 GLY 12 3.800 100.181 -87.304 0.000 0.000 0.000 PRO 13 3.800 109.073 -127.499 1.345 101.771 -115.580 SER 14 3.800 89.537 4.261 1.150 144.515 -129.218 SER 15 3.800 91.815 66.108 1.150 161.047 -100.177 GLY 16 3.800 101.784 70.140 0.000 0.000 0.000 ARG 17 3.800 92.201 -108.949 3.020 139.846 -132.716 PRO 18 3.800 133.225 103.824 1.345 115.610 -118.024 PRO 19 3.800 121.502 -122.527 1.345 118.575 -122.417 PRO 20 3.800 117.950 -90.285 1.345 118.959 -126.207 SER 21 3.800 114.201 -108.328 1.150 128.925 -37.341 D 22 3.800 114.201 180.000 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Time for energy evaluation 0.000000000000000E+000 Virtual-chain energies: EVDW= -2.897067E+01 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 5.054652E+01 WEIGHT= 1.593040D+00 (SC-p) EES= -1.018887E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -2.665276E+01 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 3.636156E-27 WEIGHT= 1.000000D+00 (stretching) EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) ESC= 5.789477E+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= -7.263447E+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= -4.196810E+00 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 1.924843E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= 7.171768E-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) ETOT= -3.021986E+01 (total) SUMSL return code: 4 energy -79.51931 Virtual-chain energies: EVDW= -5.120726E+01 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 4.630730E+01 WEIGHT= 1.593040D+00 (SC-p) EES= -9.334462E+01 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -2.041364E+01 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 3.636156E-27 WEIGHT= 1.000000D+00 (stretching) EBE= -3.685480E+01 WEIGHT= 1.138730D+00 (bending) ESC= 4.338842E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 1.030614E+01 WEIGHT= 1.985990D+00 (torsional) ETORSD= 3.510843E-01 WEIGHT= 1.570690D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -6.845424E+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= -5.185692E+00 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 1.856072E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -3.252103E+00 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) ETOT= -7.951931E+01 (total) 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 3.800 0.000 0.000 1.684 145.636 -16.341 LEU 3 3.800 115.891 0.000 1.939 137.106 -20.479 TYR 4 3.800 91.470 164.571 2.484 172.221 20.304 ILE 5 3.800 91.922 85.116 1.776 143.240 -90.802 GLN 6 3.800 90.239 44.027 2.240 114.569 -126.866 TRP 7 3.800 89.768 44.854 2.605 125.459 -26.243 LEU 8 3.800 89.846 45.610 1.939 153.751 -173.458 LYS 9 3.800 90.114 64.235 2.541 83.102 -75.669 ASP 10 3.800 91.773 38.260 1.709 135.700 -110.240 GLY 11 3.800 92.683 65.542 0.000 180.000 180.000 GLY 12 3.800 109.008 -65.773 0.000 180.000 180.000 PRO 13 3.800 149.210 -162.848 1.345 128.883 -155.795 SER 14 3.800 91.775 -38.027 1.150 133.697 -101.096 SER 15 3.800 91.305 50.569 1.150 117.134 -81.693 GLY 16 3.800 123.414 71.938 0.000 180.000 180.000 ARG 17 3.800 97.656 -79.129 3.020 126.102 -91.006 PRO 18 3.800 134.525 87.337 1.345 121.053 -126.854 PRO 19 3.800 122.674 -109.034 1.345 109.296 -110.132 PRO 20 3.800 117.844 -106.682 1.345 118.782 -122.215 SER 21 3.800 118.382 -134.825 1.150 146.519 -119.631 D 22 3.800 120.888 -118.739 0.000 180.000 180.000 SUMSL return code: 4 # of energy evaluations: 520 # of energy evaluations/sec: 3460.000 ***** Computation time: 0 hours 0 minutes 0 seconds *****