-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1igd.inp Output file : 1igd.out_GB000 Sidechain potential file : ../../PARAM/scinter_GB.parm SCp potential file : ../../PARAM/scp.parm Electrostatic potential file : ../../PARAM/electr_631Gdp.parm Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_iter7n_c Torsional parameter file : ../../PARAM/torsion_631Gdp.parm Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm Bending parameter file : ../../PARAM/thetaml.5parm Rotamer parameter file : ../../PARAM/scgauss.parm Threading database : ../../PARAM/patterns.cart -------------------------------------------------------------------------------- ### LAST MODIFIED 7/31/03 10:23PM by czarek ++++ Compile info ++++ Version 2.0 build 1561 compiled Tue Aug 26 17:31:07 2003 compiled by czarek@scheraga2 OS name: Linux OS release: 2.4.20-18.7smp OS version: #1 SMP Thu May 29 07:49:23 EDT 2003 flags: INSTALL_DIR = /usr/local/mpich-1.2.0 FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc OPT = -O3 -ip -w -pc64 -tpp6 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTAL... FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/incl... FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -... BIN = ${HOME}/UNRES/NEW/bin/unres_ifc6.exe LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic... CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI ARCH = LINUX PP = /lib/cpp -P objectCSA = unres_CSA.o arcos.o cartprint.o cha... ++++ End of compile info ++++ ntortyp 3 Potential is GB , exponents are 6 12 Random seed: -14385. -14385 MPI: node= 0 iseed(4)= 0 0 0 -14384 ran_num 0.973095891057431 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 60.0 Weights of energy terms: Wsc: 1.000 Wscp: 1.549 Welec: 0.200 Wel_loc 1.511 Wstrain: 1.000 Wtor: 1.705 Wtor_d: 1.244 Wang: 1.006 Wscloc: 0.068 Wcorr: 0.916 Wcorr5: 0.006 Wcorr6: 0.023 Wturn3: 2.008 Wturn4: 0.053 Wturn6: 0.053 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 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 MET 2 -180.0 180.0 THR 3 -180.0 180.0 PRO 4 -180.0 180.0 ALA 5 -180.0 180.0 VAL 6 -180.0 180.0 THR 7 -180.0 180.0 THR 8 -180.0 180.0 TYR 9 -180.0 180.0 LYS 10 -180.0 180.0 LEU 11 -180.0 180.0 VAL 12 -180.0 180.0 ILE 13 -180.0 180.0 ASN 14 -180.0 180.0 GLY 15 -180.0 180.0 LYS 16 -180.0 180.0 THR 17 -180.0 180.0 LEU 18 -180.0 180.0 LYS 19 -180.0 180.0 GLY 20 -180.0 180.0 GLU 21 -180.0 180.0 THR 22 -180.0 180.0 THR 23 -180.0 180.0 THR 24 -180.0 180.0 LYS 25 -180.0 180.0 ALA 26 -180.0 180.0 VAL 27 -180.0 180.0 ASP 28 -180.0 180.0 ALA 29 -180.0 180.0 GLU 30 -180.0 180.0 THR 31 -180.0 180.0 ALA 32 -180.0 180.0 GLU 33 -180.0 180.0 LYS 34 -180.0 180.0 ALA 35 -180.0 180.0 PHE 36 -180.0 180.0 LYS 37 -180.0 180.0 GLN 38 -180.0 180.0 TYR 39 -180.0 180.0 ALA 40 -180.0 180.0 ASN 41 -180.0 180.0 ASP 42 -180.0 180.0 ASN 43 -180.0 180.0 GLY 44 -180.0 180.0 VAL 45 -180.0 180.0 ASP 46 -180.0 180.0 GLY 47 -180.0 180.0 VAL 48 -180.0 180.0 TRP 49 -180.0 180.0 THR 50 -180.0 180.0 TYR 51 -180.0 180.0 ASP 52 -180.0 180.0 ASP 53 -180.0 180.0 ALA 54 -180.0 180.0 THR 55 -180.0 180.0 LYS 56 -180.0 180.0 THR 57 -180.0 180.0 PHE 58 -180.0 180.0 THR 59 -180.0 180.0 VAL 60 -180.0 180.0 THR 61 -180.0 180.0 GLU 62 -180.0 180.0 D 63 -180.0 180.0 NZ_START= 2 NZ_END= 62 IZ_SC= 0 Initial geometry will be read in. Geometry of the virtual chain. Res Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 MET 2 0.000 0.000 2.142 127.051 -97.272 THR 3 91.647 0.000 1.393 112.461 -75.907 PRO 4 129.092 -7.397 1.345 99.010 -83.228 ALA 5 107.021 -91.113 0.743 169.458 -81.411 VAL 6 137.428 155.560 1.410 127.953 -85.480 THR 7 94.449 -157.036 1.393 165.515 -106.016 THR 8 119.964 30.635 1.393 155.329 -35.731 TYR 9 135.284 -161.632 2.484 141.104 -146.435 LYS 10 122.063 -167.403 2.541 143.011 -93.544 LEU 11 124.291 -160.894 1.939 161.212 154.217 VAL 12 124.816 -151.217 1.410 167.631 17.535 ILE 13 125.234 -130.040 1.776 157.385 126.557 ASN 14 128.997 -148.999 1.684 125.107 -115.278 GLY 15 97.175 -161.067 0.000 172.576 -70.440 LYS 16 98.803 -67.684 2.541 120.341 65.377 THR 17 94.757 -12.334 1.393 172.043 -96.462 LEU 18 128.014 85.120 1.939 160.772 0.491 LYS 19 127.699 -119.334 2.541 143.836 -104.554 GLY 20 121.895 -173.619 0.000 171.107 2.064 GLU 21 135.891 -76.096 2.254 147.065 28.889 THR 22 146.123 -49.696 1.393 114.867 -135.706 THR 23 123.038 -170.799 1.393 139.471 -80.889 THR 24 135.258 -138.658 1.393 163.517 10.585 LYS 25 130.322 -175.452 2.541 116.014 22.216 ALA 26 93.382 -156.805 0.743 120.767 -111.539 VAL 27 117.489 39.446 1.410 95.655 7.185 ASP 28 95.252 -171.535 1.709 150.625 -1.760 ALA 29 107.548 128.644 0.743 131.951 -78.787 GLU 30 91.460 -102.978 2.254 121.661 -14.705 THR 31 91.766 57.328 1.393 96.258 -100.391 ALA 32 93.398 39.695 0.743 123.682 -73.978 GLU 33 91.092 46.091 2.254 116.612 134.811 LYS 34 91.542 47.508 2.541 142.743 -75.902 ALA 35 91.961 42.891 0.743 126.810 -75.589 PHE 36 91.547 44.302 2.299 173.214 178.138 LYS 37 92.439 45.457 2.541 133.519 -148.040 GLN 38 92.007 47.248 2.240 110.862 -68.896 TYR 39 91.511 43.370 2.484 112.364 -38.291 ALA 40 91.678 44.154 0.743 128.979 -76.690 ASN 41 90.945 59.879 1.684 87.855 -90.065 ASP 42 94.491 60.525 1.709 90.126 -87.973 ASN 43 96.886 34.484 1.684 114.672 -72.919 GLY 44 152.396 66.972 0.000 0.000 0.000 VAL 45 104.126 -106.911 1.410 163.172 -148.611 ASP 46 114.829 -29.056 1.709 97.649 -93.601 GLY 47 94.935 -141.566 0.000 0.000 0.000 VAL 48 126.494 140.953 1.410 165.416 178.648 TRP 49 123.444 58.159 2.605 140.069 84.019 THR 50 126.500 -154.074 1.393 150.012 39.832 TYR 51 117.798 -166.852 2.484 136.835 137.214 ASP 52 137.434 -162.145 1.709 147.841 165.753 ASP 53 115.562 -151.563 1.709 148.621 -1.432 ALA 54 113.627 -167.853 0.743 128.469 -75.563 THR 55 91.115 -59.697 1.393 142.058 -74.168 LYS 56 95.678 -24.773 2.541 128.889 -55.954 THR 57 125.456 97.246 1.393 153.034 21.646 PHE 58 126.648 -131.112 2.299 147.768 -131.171 THR 59 132.131 -166.671 1.393 166.325 -52.974 VAL 60 124.223 -151.882 1.410 164.723 -110.362 THR 61 133.179 -168.916 1.393 176.121 -56.204 GLU 62 122.527 -171.205 2.254 135.236 -170.653 D 63 120.294 -132.953 0.000 0.000 0.000 Energy evaluation or minimization calculation. ******************************************************************************** Virtual-chain energies: EVDW= -1.741573E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 2.618617E+02 WEIGHT= 1.548640D+00 (SC-p) EES= -4.632972E+02 WEIGHT= 2.001600D-01 (p-p) EBE= -8.951965E+01 WEIGHT= 1.005720D+00 (bending) ESC= 1.767386E+02 WEIGHT= 6.764000D-02 (SC local) ETORS= 4.691963E+01 WEIGHT= 1.705370D+00 (torsional) ETORSD= -1.621592E+00 WEIGHT= 1.244420D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.308178E+02 WEIGHT= 9.158300D-01 (multi-body) ECORR5= 2.677647E+02 WEIGHT= 6.070000D-03 (multi-body) ECORR6= -9.623069E+02 WEIGHT= 2.316000D-02 (multi-body) EELLO= -1.025842E+02 WEIGHT= 1.510830D+00 (electrostatic-local) ETURN3= 5.128809E+01 WEIGHT= 2.007640D+00 (turns, 3rd order) ETURN4= 3.729846E+01 WEIGHT= 5.345000D-02 (turns, 4th order) ETURN6= 5.158226E-01 WEIGHT= 5.282000D-02 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -2.350741E+02 (total) PP contact map: 1 MET 2 ASP 28 2 THR 3 VAL 27 3 THR 3 ASP 28 4 PRO 4 ALA 26 5 PRO 4 VAL 27 6 ALA 5 THR 7 7 ALA 5 LYS 25 8 ALA 5 ALA 26 9 ALA 5 VAL 27 10 ALA 5 TYR 51 11 ALA 5 ASP 52 12 ALA 5 ASP 53 13 VAL 6 THR 24 14 VAL 6 LYS 25 15 VAL 6 ALA 26 16 VAL 6 TYR 51 17 VAL 6 ASP 52 18 THR 7 THR 23 19 THR 7 THR 24 20 THR 7 LYS 25 21 THR 7 ALA 26 22 THR 7 THR 50 23 THR 7 TYR 51 24 THR 7 ASP 52 25 THR 8 THR 22 26 THR 8 THR 23 27 THR 8 THR 24 28 THR 8 TRP 49 29 THR 8 THR 50 30 THR 8 TYR 51 31 TYR 9 GLU 21 32 TYR 9 THR 22 33 TYR 9 THR 23 34 TYR 9 VAL 48 35 TYR 9 TRP 49 36 TYR 9 THR 50 37 LYS 10 GLY 20 38 LYS 10 GLU 21 39 LYS 10 THR 22 40 LYS 10 GLY 47 41 LYS 10 VAL 48 42 LYS 10 TRP 49 43 LEU 11 LEU 18 44 LEU 11 LYS 19 45 LEU 11 GLY 20 46 LEU 11 GLU 21 47 LEU 11 VAL 45 48 LEU 11 ASP 46 49 LEU 11 GLY 47 50 VAL 12 THR 17 51 VAL 12 LEU 18 52 VAL 12 LYS 19 53 VAL 12 GLY 44 54 VAL 12 VAL 45 55 VAL 12 ASP 46 56 VAL 12 GLY 47 57 ILE 13 GLY 15 58 ILE 13 LYS 16 59 ILE 13 THR 17 60 ILE 13 LEU 18 61 ILE 13 GLY 44 62 ILE 13 VAL 45 63 ASN 14 LYS 16 64 ASN 14 THR 17 65 ASN 14 GLY 44 66 GLY 15 THR 17 67 THR 24 ALA 26 68 ALA 26 ASP 28 69 ALA 26 THR 31 70 VAL 27 ALA 29 71 VAL 27 GLU 30 72 VAL 27 THR 31 73 ASP 28 GLU 30 74 ASP 28 THR 31 75 ASP 28 ALA 32 76 ALA 29 THR 31 77 ALA 29 ALA 32 78 ALA 29 GLU 33 79 GLU 30 ALA 32 80 GLU 30 GLU 33 81 GLU 30 LYS 34 82 THR 31 GLU 33 83 THR 31 LYS 34 84 THR 31 ALA 35 85 ALA 32 LYS 34 86 ALA 32 ALA 35 87 ALA 32 PHE 36 88 GLU 33 ALA 35 89 GLU 33 PHE 36 90 GLU 33 LYS 37 91 LYS 34 PHE 36 92 LYS 34 LYS 37 93 LYS 34 GLN 38 94 ALA 35 LYS 37 95 ALA 35 GLN 38 96 ALA 35 TYR 39 97 PHE 36 GLN 38 98 PHE 36 TYR 39 99 PHE 36 ALA 40 100 LYS 37 TYR 39 101 LYS 37 ALA 40 102 GLN 38 ALA 40 103 GLN 38 ASN 41 104 TYR 39 ASN 41 105 TYR 39 ASP 42 106 ALA 40 ASP 42 107 ASN 41 ASN 43 108 ASN 43 VAL 45 109 GLY 44 ASP 46 110 GLY 47 THR 61 111 VAL 48 THR 59 112 VAL 48 VAL 60 113 VAL 48 THR 61 114 TRP 49 PHE 58 115 TRP 49 THR 59 116 TRP 49 VAL 60 117 THR 50 THR 57 118 THR 50 PHE 58 119 THR 50 THR 59 120 TYR 51 LYS 56 121 TYR 51 THR 57 122 TYR 51 PHE 58 123 ASP 52 ALA 54 124 ASP 52 THR 55 125 ASP 52 LYS 56 126 ASP 52 THR 57 127 ASP 53 THR 55 128 ASP 53 LYS 56 129 ALA 54 LYS 56 Hairpins: MET 2 THR 3 PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14 ASP 28 VAL 27 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16 GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53 THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -64.8241610924759 VDW energy between peptide-group centers: -125.228688955245 Electrostatic contacts before pruning: 1 MET 2 ASP 28 -0.36270 2 PRO 4 VAL 27 -0.86366 3 ALA 5 ALA 26 -0.94166 4 ALA 5 ASP 52 -0.44729 5 VAL 6 LYS 25 -0.80745 6 VAL 6 ALA 26 -0.52159 7 VAL 6 ASP 52 -0.45739 8 THR 7 THR 24 -1.05444 9 THR 7 LYS 25 -0.47260 10 THR 7 ALA 26 -0.45857 11 THR 7 TYR 51 -1.03282 12 THR 8 THR 23 -1.16319 13 THR 8 THR 50 -1.19486 14 TYR 9 GLU 21 -0.33795 15 TYR 9 THR 22 -1.12473 16 TYR 9 TRP 49 -1.17420 17 LYS 10 GLU 21 -1.01069 18 LYS 10 VAL 48 -0.95750 19 LEU 11 LYS 19 -0.35871 20 LEU 11 GLY 20 -0.47162 21 LEU 11 ASP 46 -0.43323 22 LEU 11 GLY 47 -0.44517 23 VAL 12 LEU 18 -0.90698 24 VAL 12 GLY 44 -0.33983 25 VAL 12 VAL 45 -1.08106 26 VAL 12 ASP 46 -0.58908 27 ILE 13 LYS 16 -0.31450 28 ILE 13 THR 17 -0.89984 29 ILE 13 LEU 18 -0.35726 30 ILE 13 GLY 44 -0.87166 31 ASN 14 LYS 16 -1.10409 32 VAL 27 THR 31 -0.38624 33 ASP 28 GLU 30 -0.88079 34 ASP 28 THR 31 -0.43846 35 ALA 29 THR 31 -1.16646 36 ALA 29 ALA 32 -0.62943 37 GLU 30 ALA 32 -1.06326 38 GLU 30 GLU 33 -0.52945 39 THR 31 GLU 33 -1.12123 40 THR 31 LYS 34 -0.60718 41 ALA 32 LYS 34 -1.18398 42 ALA 32 ALA 35 -0.66200 43 GLU 33 ALA 35 -1.15141 44 GLU 33 PHE 36 -0.59933 45 LYS 34 PHE 36 -1.10152 46 LYS 34 LYS 37 -0.51910 47 ALA 35 LYS 37 -1.04118 48 ALA 35 GLN 38 -0.56933 49 PHE 36 GLN 38 -1.17217 50 PHE 36 TYR 39 -0.66442 51 LYS 37 TYR 39 -1.17131 52 LYS 37 ALA 40 -0.36627 53 GLN 38 ALA 40 -0.85106 54 TYR 39 ASN 41 -0.74622 55 TYR 39 ASP 42 -0.35290 56 ALA 40 ASP 42 -0.96390 57 GLY 47 THR 61 -0.32286 58 VAL 48 VAL 60 -0.90494 59 TRP 49 THR 59 -1.13669 60 THR 50 PHE 58 -1.22263 61 TYR 51 THR 57 -1.21633 62 ASP 52 THR 55 -0.33980 63 ASP 52 LYS 56 -1.00863 64 ASP 53 THR 55 -1.35525 Electrostatic contacts after pruning: 1 MET 2 ASP 28 -0.36270 2 PRO 4 VAL 27 -0.86366 3 ALA 5 ALA 26 -0.94166 4 VAL 6 LYS 25 -0.80745 5 VAL 6 ASP 52 -0.45739 6 THR 7 THR 24 -1.05444 7 THR 7 TYR 51 -1.03282 8 THR 8 THR 23 -1.16319 9 THR 8 THR 50 -1.19486 10 TYR 9 THR 22 -1.12473 11 TYR 9 TRP 49 -1.17420 12 LYS 10 GLU 21 -1.01069 13 LYS 10 VAL 48 -0.95750 14 LEU 11 GLY 20 -0.47162 15 LEU 11 GLY 47 -0.44517 16 VAL 12 LEU 18 -0.90698 17 VAL 12 VAL 45 -1.08106 18 ILE 13 THR 17 -0.89984 19 ILE 13 GLY 44 -0.87166 20 ASN 14 LYS 16 -1.10409 21 VAL 27 THR 31 -0.38624 22 ASP 28 GLU 30 -0.88079 23 ASP 28 THR 31 -0.43846 24 ALA 29 THR 31 -1.16646 25 ALA 29 ALA 32 -0.62943 26 GLU 30 ALA 32 -1.06326 27 GLU 30 GLU 33 -0.52945 28 THR 31 GLU 33 -1.12123 29 THR 31 LYS 34 -0.60718 30 ALA 32 LYS 34 -1.18398 31 ALA 32 ALA 35 -0.66200 32 GLU 33 ALA 35 -1.15141 33 GLU 33 PHE 36 -0.59933 34 LYS 34 PHE 36 -1.10152 35 LYS 34 LYS 37 -0.51910 36 ALA 35 LYS 37 -1.04118 37 ALA 35 GLN 38 -0.56933 38 PHE 36 GLN 38 -1.17217 39 PHE 36 TYR 39 -0.66442 40 LYS 37 TYR 39 -1.17131 41 LYS 37 ALA 40 -0.36627 42 GLN 38 ALA 40 -0.85106 43 TYR 39 ASN 41 -0.74622 44 TYR 39 ASP 42 -0.35290 45 ALA 40 ASP 42 -0.96390 46 GLY 47 THR 61 -0.32286 47 VAL 48 VAL 60 -0.90494 48 TRP 49 THR 59 -1.13669 49 THR 50 PHE 58 -1.22263 50 TYR 51 THR 57 -1.21633 51 ASP 52 LYS 56 -1.00863 52 ASP 53 THR 55 -1.35525 antiparallel beta 1 3 11 27 19 antiparallel beta 2 5 11 52 46 antiparallel beta 3 11 14 18 15 antiparallel beta 4 46 53 61 54 Helix 1 28 41 UNRES seq: beta 4 12 28 20 beta 6 12 53 47 beta 12 15 19 16 beta 47 54 62 55 helix 29 42 Processor 0 is finishing work. Total time 6.66409999999997D-002 sec