-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_min.inp Output file : 1L2Y_min.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 Initial geometry will be read in. 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 1.684 102.356 -82.317 LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685 TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090 ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666 GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945 TRP 7 3.800 84.466 51.434 2.605 152.178 38.024 LEU 8 3.800 83.945 53.508 1.939 159.052 179.471 LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090 ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797 GLY 11 3.800 94.602 67.604 0.000 0.000 0.000 GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000 PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163 SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659 SER 15 3.800 96.264 67.358 1.150 146.290 -130.305 GLY 16 3.800 138.119 129.701 0.000 0.000 0.000 ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747 PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641 PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044 PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374 SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303 D 22 3.800 108.718 92.113 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= -4.954316E+01 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p) EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p) EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending) ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional) ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -8.338619E+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= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -7.304754E+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= -5.845169E+01 (total) SUMSL return code: 4 energy -84.02562 Virtual-chain energies: EVDW= -5.376280E+01 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 4.680541E+01 WEIGHT= 1.593040D+00 (SC-p) EES= -9.586281E+01 WEIGHT= 7.153400D-01 (p-p) EVDWPP= -2.446799E+01 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) EBE= -3.660122E+01 WEIGHT= 1.138730D+00 (bending) ESC= 5.708987E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 9.658113E+00 WEIGHT= 1.985990D+00 (torsional) ETORSD= 4.788257E-01 WEIGHT= 1.570690D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -7.085251E+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= -7.244433E+00 WEIGHT= 1.603600D-01 (electrostatic-local) ETURN3= 1.876661E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) ETURN4= -3.250661E+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= -8.402562E+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 1.684 111.044 -86.039 LEU 3 3.800 118.474 0.000 1.939 140.019 -46.973 TYR 4 3.800 91.782 -102.415 2.484 119.733 113.918 ILE 5 3.800 90.340 63.892 1.776 146.252 -93.860 GLN 6 3.800 89.339 53.667 2.240 117.248 -118.234 TRP 7 3.800 90.269 44.580 2.605 139.805 49.600 LEU 8 3.800 90.553 45.705 1.939 138.282 -148.090 LYS 9 3.800 90.261 51.314 2.541 132.649 -135.600 ASP 10 3.800 91.852 45.494 1.709 141.171 -121.103 GLY 11 3.800 91.252 65.830 0.000 180.000 180.000 GLY 12 3.800 112.646 -69.720 0.000 180.000 180.000 PRO 13 3.800 114.286 -63.518 1.345 128.995 -152.501 SER 14 3.800 93.311 -78.177 1.150 136.731 -154.180 SER 15 3.800 94.012 56.800 1.150 122.759 -145.374 GLY 16 3.800 113.722 138.636 0.000 180.000 180.000 ARG 17 3.800 94.193 -83.580 3.020 87.728 -103.583 PRO 18 3.800 122.660 61.130 1.345 116.112 -122.422 PRO 19 3.800 117.679 -80.012 1.345 141.586 -157.592 PRO 20 3.800 115.759 -107.627 1.345 95.801 -96.819 SER 21 3.800 93.934 -138.367 1.150 143.620 -130.805 D 22 3.800 117.753 46.246 0.000 180.000 180.000 SUMSL return code: 4 # of energy evaluations: 338 # of energy evaluations/sec: 3063.636 ***** Computation time: 0 hours 0 minutes 0 seconds *****