-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : IGD_3P7_iter81_1_i1.inp Output file : IGD_3P7_iter81_1_i1.out_GB000 Sidechain potential file : ../../PARAM/sc_GB_opt.3P7_iter81_1r SCp potential file : ../../PARAM/scp.parm Electrostatic potential file : ../../PARAM/electr_631Gdp.parm Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_hc_iter3_3 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: -540861. -540861 MPI: node= 0 iseed(4)= 0 0 -8 -16572 ran_num 0.987806599567128 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 60.0 ******************************************************************************** Options in energy minimization: ******************************************************************************** MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04 Weights of energy terms: Wsc: 1.000 Wscp: 2.851 Welec: 0.363 Wel_loc 1.721 Wstrain: 1.000 Wtor: 3.000 Wtor_d: 2.899 Wang: 3.952 Wscloc: 0.152 Wcorr: 1.914 Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 2.998 Wturn4: 0.592 Wturn6: 0.000 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 2.142 136.090 -75.802 THR 3 91.569 0.000 1.393 132.930 -91.389 PRO 4 123.944 60.832 1.345 102.429 -71.714 ALA 5 116.872 -82.693 0.743 145.713 -94.223 VAL 6 128.529 -130.037 1.410 144.292 -82.815 THR 7 128.811 -123.702 1.393 130.639 -58.281 THR 8 124.030 -160.424 1.393 146.763 -96.300 TYR 9 128.202 -149.616 2.484 152.355 170.873 LYS 10 125.658 -158.394 2.541 136.581 41.395 LEU 11 116.666 -134.422 1.939 164.725 -15.646 VAL 12 120.679 3.772 1.410 165.426 -78.992 ILE 13 123.221 -143.296 1.776 166.378 -91.565 ASN 14 125.949 -153.613 1.684 164.135 -35.489 GLY 15 101.420 -164.111 0.000 159.910 150.443 LYS 16 98.100 -64.491 2.541 113.157 73.908 THR 17 93.788 -16.500 1.393 142.438 -88.201 LEU 18 118.754 91.705 1.939 163.354 -168.442 LYS 19 125.895 -140.887 2.541 147.570 -114.396 GLY 20 131.022 -171.765 0.000 106.555 -124.739 GLU 21 127.865 -95.352 2.254 143.983 16.399 THR 22 124.854 -25.246 1.393 136.553 -28.848 THR 23 127.685 -142.811 1.393 139.731 -105.830 THR 24 124.752 -160.471 1.393 162.252 167.869 LYS 25 130.466 -173.461 2.541 167.075 130.204 ALA 26 119.326 -131.051 0.743 129.819 -77.161 VAL 27 91.484 -110.707 1.410 144.054 -78.213 ASP 28 91.889 41.867 1.709 139.155 -147.708 ALA 29 91.300 42.766 0.743 127.354 -75.627 GLU 30 91.234 52.494 2.254 109.339 -52.633 THR 31 92.746 45.009 1.393 143.803 -75.076 ALA 32 94.193 32.583 0.743 127.358 -76.880 GLU 33 91.302 45.001 2.254 150.545 -134.111 LYS 34 91.682 48.853 2.541 145.806 -138.061 ALA 35 92.069 41.082 0.743 127.860 -75.790 PHE 36 90.969 39.780 2.299 133.922 -97.100 LYS 37 92.124 57.133 2.541 113.125 99.553 GLN 38 91.657 48.352 2.240 124.063 -101.263 TYR 39 91.933 51.930 2.484 119.257 -80.967 ALA 40 93.260 54.934 0.743 126.117 -74.569 ASN 41 91.455 110.775 1.684 131.423 -153.989 ASP 42 94.800 50.671 1.709 158.364 -7.927 ASN 43 91.744 115.313 1.684 159.051 -39.400 GLY 44 91.713 -36.864 0.000 143.389 71.645 VAL 45 93.446 -55.476 1.410 103.527 -66.623 ASP 46 123.951 15.693 1.709 94.122 -67.926 GLY 47 112.312 -99.075 0.000 0.000 0.000 VAL 48 95.616 -73.258 1.410 174.259 -38.592 TRP 49 128.261 40.978 2.605 157.688 63.643 THR 50 126.190 -159.235 1.393 137.212 -96.557 TYR 51 124.175 -162.985 2.484 155.769 -172.455 ASP 52 132.922 -139.802 1.709 156.221 -4.338 ASP 53 93.748 -159.122 1.709 148.441 -11.757 ALA 54 108.193 2.196 0.743 130.197 -76.647 THR 55 91.947 -67.545 1.393 112.724 -125.386 LYS 56 94.883 -23.132 2.541 121.493 95.772 THR 57 92.524 109.143 1.393 168.785 -50.540 PHE 58 114.000 6.486 2.299 168.806 -178.332 THR 59 126.697 -154.351 1.393 176.502 -68.430 VAL 60 129.886 -171.889 1.410 163.817 -139.582 THR 61 124.420 -125.729 1.393 148.139 101.323 GLU 62 128.108 -157.169 2.254 138.362 -154.533 D 63 118.564 -109.546 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -3.209295E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 2.646978E+02 WEIGHT= 2.851110D+00 (SC-p) EES= -4.623885E+02 WEIGHT= 3.628100D-01 (p-p) EBE= -1.050159E+02 WEIGHT= 3.951520D+00 (bending) ESC= 1.161173E+02 WEIGHT= 1.524400D-01 (SC local) ETORS= 5.734012E+01 WEIGHT= 3.000080D+00 (torsional) ETORSD= -1.520492E+00 WEIGHT= 2.898630D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.490800E+02 WEIGHT= 1.914230D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.899026E+02 WEIGHT= 1.721280D+00 (electrostatic-local) ETURN3= 7.093160E+01 WEIGHT= 2.998270D+00 (turns, 3rd order) ETURN4= 1.230300E+00 WEIGHT= 5.917400D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -7.453547E+02 (total) PP contact map: 1 PRO 4 LYS 25 2 PRO 4 ALA 26 3 ALA 5 THR 24 4 ALA 5 LYS 25 5 VAL 6 THR 23 6 VAL 6 THR 24 7 VAL 6 LYS 25 8 THR 7 THR 22 9 THR 7 THR 23 10 THR 7 THR 24 11 THR 8 GLU 21 12 THR 8 THR 22 13 THR 8 THR 23 14 TYR 9 LEU 11 15 TYR 9 GLU 21 16 TYR 9 THR 22 17 TYR 9 THR 50 18 TYR 9 TYR 51 19 TYR 9 ASP 52 20 LYS 10 GLY 20 21 LYS 10 GLU 21 22 LYS 10 THR 50 23 LYS 10 TYR 51 24 LYS 10 ASP 52 25 LYS 10 ASP 53 26 LEU 11 LEU 18 27 LEU 11 LYS 19 28 LEU 11 GLY 20 29 LEU 11 GLU 21 30 LEU 11 TRP 49 31 LEU 11 THR 50 32 VAL 12 THR 17 33 VAL 12 LEU 18 34 VAL 12 LYS 19 35 VAL 12 VAL 48 36 VAL 12 TRP 49 37 VAL 12 THR 50 38 ILE 13 GLY 15 39 ILE 13 LYS 16 40 ILE 13 THR 17 41 ILE 13 LEU 18 42 ILE 13 GLY 47 43 ILE 13 VAL 48 44 ILE 13 TRP 49 45 ASN 14 LYS 16 46 ASN 14 THR 17 47 ASN 14 GLY 47 48 ASN 14 VAL 48 49 GLY 15 THR 17 50 THR 24 ALA 26 51 THR 24 VAL 27 52 THR 24 ASP 28 53 LYS 25 VAL 27 54 LYS 25 ASP 28 55 LYS 25 ALA 29 56 ALA 26 ASP 28 57 ALA 26 ALA 29 58 ALA 26 GLU 30 59 VAL 27 ALA 29 60 VAL 27 GLU 30 61 VAL 27 THR 31 62 ASP 28 GLU 30 63 ASP 28 THR 31 64 ASP 28 ALA 32 65 ALA 29 THR 31 66 ALA 29 ALA 32 67 ALA 29 GLU 33 68 GLU 30 ALA 32 69 GLU 30 GLU 33 70 GLU 30 LYS 34 71 THR 31 GLU 33 72 THR 31 LYS 34 73 THR 31 ALA 35 74 ALA 32 LYS 34 75 ALA 32 ALA 35 76 ALA 32 PHE 36 77 GLU 33 ALA 35 78 GLU 33 PHE 36 79 LYS 34 PHE 36 80 LYS 34 LYS 37 81 ALA 35 LYS 37 82 ALA 35 GLN 38 83 PHE 36 GLN 38 84 PHE 36 TYR 39 85 LYS 37 TYR 39 86 GLN 38 ALA 40 87 TYR 39 ASN 41 88 TYR 39 VAL 45 89 ALA 40 ASP 42 90 ALA 40 ASN 43 91 ALA 40 GLY 44 92 ALA 40 VAL 45 93 ASN 41 ASN 43 94 ASN 41 GLY 44 95 ASN 41 VAL 45 96 ASP 42 GLY 44 97 ASP 42 VAL 45 98 ASN 43 VAL 45 99 VAL 45 GLY 47 100 ASP 46 VAL 48 101 GLY 47 VAL 60 102 GLY 47 THR 61 103 VAL 48 THR 59 104 VAL 48 VAL 60 105 VAL 48 THR 61 106 TRP 49 PHE 58 107 TRP 49 THR 59 108 TRP 49 VAL 60 109 THR 50 THR 57 110 THR 50 PHE 58 111 THR 50 THR 59 112 TYR 51 ASP 53 113 TYR 51 ALA 54 114 TYR 51 THR 55 115 TYR 51 LYS 56 116 TYR 51 THR 57 117 TYR 51 PHE 58 118 ASP 52 ALA 54 119 ASP 52 THR 55 120 ASP 52 LYS 56 121 ASP 52 THR 57 122 ASP 53 THR 55 123 ASP 53 LYS 56 124 ALA 54 LYS 56 125 THR 55 THR 57 Hairpins: PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16 TYR 39 ALA 40 ASN 41 VAL 45 GLY 44 ASN 43 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: -68.6710000267208 VDW energy between peptide-group centers: -123.539134770768 Electrostatic contacts before pruning: 1 ALA 5 LYS 25 -1.08299 2 VAL 6 THR 24 -1.27695 3 VAL 6 LYS 25 -0.46767 4 THR 7 THR 23 -1.22410 5 THR 8 THR 22 -1.31712 6 TYR 9 GLU 21 -0.78150 7 TYR 9 TYR 51 -0.58831 8 LYS 10 GLY 20 -0.34518 9 LYS 10 GLU 21 -0.31878 10 LYS 10 TYR 51 -0.38730 11 LEU 11 LYS 19 -0.60757 12 LEU 11 GLY 20 -0.53282 13 LEU 11 THR 50 -1.02648 14 VAL 12 LEU 18 -1.16223 15 VAL 12 TRP 49 -1.55896 16 ILE 13 LYS 16 -0.30953 17 ILE 13 THR 17 -1.05268 18 ILE 13 VAL 48 -1.16376 19 ASN 14 LYS 16 -1.15963 20 ASN 14 GLY 47 -0.47149 21 THR 24 ASP 28 -0.54466 22 LYS 25 VAL 27 -1.21463 23 LYS 25 ASP 28 -0.73522 24 ALA 26 ASP 28 -1.20362 25 ALA 26 ALA 29 -0.51318 26 VAL 27 ALA 29 -1.01157 27 VAL 27 GLU 30 -0.46379 28 ASP 28 GLU 30 -1.11159 29 ASP 28 THR 31 -0.80169 30 ALA 29 THR 31 -1.21199 31 ALA 29 ALA 32 -0.74687 32 GLU 30 ALA 32 -1.03937 33 GLU 30 GLU 33 -0.50342 34 THR 31 GLU 33 -1.07336 35 THR 31 LYS 34 -0.60427 36 ALA 32 LYS 34 -1.21204 37 ALA 32 ALA 35 -0.83122 38 GLU 33 ALA 35 -1.28250 39 GLU 33 PHE 36 -0.47316 40 LYS 34 PHE 36 -0.88959 41 LYS 34 LYS 37 -0.33978 42 ALA 35 LYS 37 -1.04767 43 ALA 35 GLN 38 -0.40884 44 PHE 36 GLN 38 -0.97875 45 PHE 36 TYR 39 -0.30862 46 LYS 37 TYR 39 -0.85605 47 TYR 39 ASN 41 -0.89642 48 TYR 39 VAL 45 -0.35906 49 ALA 40 GLY 44 -0.71754 50 ASN 41 ASN 43 -1.32612 51 ASN 41 GLY 44 -0.51567 52 ASP 42 GLY 44 -0.84692 53 ASP 42 VAL 45 -0.44845 54 VAL 48 VAL 60 -0.97565 55 TRP 49 PHE 58 -0.32105 56 TRP 49 THR 59 -1.27381 57 TRP 49 VAL 60 -0.41778 58 THR 50 PHE 58 -1.25837 59 TYR 51 ASP 53 -0.76501 60 TYR 51 THR 57 -1.20822 61 ASP 52 LYS 56 -0.84705 62 ASP 53 THR 55 -1.38163 63 THR 55 THR 57 -0.60911 Electrostatic contacts after pruning: 1 ALA 5 LYS 25 -1.08299 2 VAL 6 THR 24 -1.27695 3 THR 7 THR 23 -1.22410 4 THR 8 THR 22 -1.31712 5 TYR 9 GLU 21 -0.78150 6 TYR 9 TYR 51 -0.58831 7 LYS 10 GLY 20 -0.34518 8 LEU 11 LYS 19 -0.60757 9 LEU 11 THR 50 -1.02648 10 VAL 12 LEU 18 -1.16223 11 VAL 12 TRP 49 -1.55896 12 ILE 13 THR 17 -1.05268 13 ILE 13 VAL 48 -1.16376 14 ASN 14 LYS 16 -1.15963 15 ASN 14 GLY 47 -0.47149 16 THR 24 ASP 28 -0.54466 17 LYS 25 VAL 27 -1.21463 18 LYS 25 ASP 28 -0.73522 19 ALA 26 ASP 28 -1.20362 20 ALA 26 ALA 29 -0.51318 21 VAL 27 ALA 29 -1.01157 22 VAL 27 GLU 30 -0.46379 23 ASP 28 GLU 30 -1.11159 24 ASP 28 THR 31 -0.80169 25 ALA 29 THR 31 -1.21199 26 ALA 29 ALA 32 -0.74687 27 GLU 30 ALA 32 -1.03937 28 GLU 30 GLU 33 -0.50342 29 THR 31 GLU 33 -1.07336 30 THR 31 LYS 34 -0.60427 31 ALA 32 LYS 34 -1.21204 32 ALA 32 ALA 35 -0.83122 33 GLU 33 ALA 35 -1.28250 34 GLU 33 PHE 36 -0.47316 35 LYS 34 PHE 36 -0.88959 36 LYS 34 LYS 37 -0.33978 37 ALA 35 LYS 37 -1.04767 38 ALA 35 GLN 38 -0.40884 39 PHE 36 GLN 38 -0.97875 40 PHE 36 TYR 39 -0.30862 41 LYS 37 TYR 39 -0.85605 42 TYR 39 ASN 41 -0.89642 43 TYR 39 VAL 45 -0.35906 44 ALA 40 GLY 44 -0.71754 45 ASN 41 ASN 43 -1.32612 46 ASP 42 GLY 44 -0.84692 47 ASP 42 VAL 45 -0.44845 48 VAL 48 VAL 60 -0.97565 49 TRP 49 THR 59 -1.27381 50 THR 50 PHE 58 -1.25837 51 TYR 51 ASP 53 -0.76501 52 TYR 51 THR 57 -1.20822 53 ASP 52 LYS 56 -0.84705 54 ASP 53 THR 55 -1.38163 55 THR 55 THR 57 -0.60911 antiparallel beta 1 4 14 25 15 antiparallel beta 2 10 14 50 46 antiparallel beta 3 38 41 45 42 antiparallel beta 4 47 53 60 54 Helix 1 25 39 UNRES seq: beta 5 15 26 16 beta 11 15 51 47 beta 39 42 46 43 beta 48 54 61 55 helix 26 40 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation PP contact map: 1 PRO 4 LYS 25 2 PRO 4 ALA 26 3 ALA 5 THR 24 4 ALA 5 LYS 25 5 VAL 6 THR 23 6 VAL 6 THR 24 7 VAL 6 LYS 25 8 THR 7 THR 22 9 THR 7 THR 23 10 THR 7 THR 24 11 THR 8 GLU 21 12 THR 8 THR 22 13 THR 8 THR 23 14 TYR 9 LEU 11 15 TYR 9 GLU 21 16 TYR 9 THR 22 17 TYR 9 THR 50 18 TYR 9 TYR 51 19 TYR 9 ASP 52 20 LYS 10 GLY 20 21 LYS 10 GLU 21 22 LYS 10 THR 50 23 LYS 10 TYR 51 24 LYS 10 ASP 52 25 LYS 10 ASP 53 26 LEU 11 LEU 18 27 LEU 11 LYS 19 28 LEU 11 GLY 20 29 LEU 11 GLU 21 30 LEU 11 TRP 49 31 LEU 11 THR 50 32 VAL 12 THR 17 33 VAL 12 LEU 18 34 VAL 12 LYS 19 35 VAL 12 VAL 48 36 VAL 12 TRP 49 37 VAL 12 THR 50 38 ILE 13 GLY 15 39 ILE 13 LYS 16 40 ILE 13 THR 17 41 ILE 13 LEU 18 42 ILE 13 GLY 47 43 ILE 13 VAL 48 44 ILE 13 TRP 49 45 ASN 14 LYS 16 46 ASN 14 THR 17 47 ASN 14 GLY 47 48 ASN 14 VAL 48 49 GLY 15 THR 17 50 THR 24 ALA 26 51 THR 24 VAL 27 52 THR 24 ASP 28 53 LYS 25 VAL 27 54 LYS 25 ASP 28 55 LYS 25 ALA 29 56 ALA 26 ASP 28 57 ALA 26 ALA 29 58 ALA 26 GLU 30 59 VAL 27 ALA 29 60 VAL 27 GLU 30 61 VAL 27 THR 31 62 ASP 28 GLU 30 63 ASP 28 THR 31 64 ASP 28 ALA 32 65 ALA 29 THR 31 66 ALA 29 ALA 32 67 ALA 29 GLU 33 68 GLU 30 ALA 32 69 GLU 30 GLU 33 70 GLU 30 LYS 34 71 THR 31 GLU 33 72 THR 31 LYS 34 73 THR 31 ALA 35 74 ALA 32 LYS 34 75 ALA 32 ALA 35 76 ALA 32 PHE 36 77 GLU 33 ALA 35 78 GLU 33 PHE 36 79 LYS 34 PHE 36 80 LYS 34 LYS 37 81 ALA 35 LYS 37 82 ALA 35 GLN 38 83 PHE 36 GLN 38 84 PHE 36 TYR 39 85 LYS 37 TYR 39 86 GLN 38 ALA 40 87 TYR 39 ASN 41 88 TYR 39 VAL 45 89 ALA 40 ASP 42 90 ALA 40 ASN 43 91 ALA 40 GLY 44 92 ALA 40 VAL 45 93 ASN 41 ASN 43 94 ASN 41 GLY 44 95 ASN 41 VAL 45 96 ASP 42 GLY 44 97 ASP 42 VAL 45 98 ASN 43 VAL 45 99 VAL 45 GLY 47 100 ASP 46 VAL 48 101 GLY 47 VAL 60 102 GLY 47 THR 61 103 VAL 48 THR 59 104 VAL 48 VAL 60 105 VAL 48 THR 61 106 TRP 49 PHE 58 107 TRP 49 THR 59 108 TRP 49 VAL 60 109 THR 50 THR 57 110 THR 50 PHE 58 111 THR 50 THR 59 112 TYR 51 ASP 53 113 TYR 51 ALA 54 114 TYR 51 THR 55 115 TYR 51 LYS 56 116 TYR 51 THR 57 117 TYR 51 PHE 58 118 ASP 52 ALA 54 119 ASP 52 THR 55 120 ASP 52 LYS 56 121 ASP 52 THR 57 122 ASP 53 THR 55 123 ASP 53 LYS 56 124 ALA 54 LYS 56 125 THR 55 THR 57 Hairpins: PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16 TYR 39 ALA 40 ASN 41 VAL 45 GLY 44 ASN 43 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: -68.6712597769465 VDW energy between peptide-group centers: -123.539068258309 Electrostatic contacts before pruning: 1 ALA 5 LYS 25 -1.08294 2 VAL 6 THR 24 -1.27680 3 VAL 6 LYS 25 -0.46764 4 THR 7 THR 23 -1.22408 5 THR 8 THR 22 -1.31715 6 TYR 9 GLU 21 -0.78146 7 TYR 9 TYR 51 -0.58829 8 LYS 10 GLY 20 -0.34516 9 LYS 10 GLU 21 -0.31876 10 LYS 10 TYR 51 -0.38732 11 LEU 11 LYS 19 -0.60761 12 LEU 11 GLY 20 -0.53289 13 LEU 11 THR 50 -1.02647 14 VAL 12 LEU 18 -1.16244 15 VAL 12 TRP 49 -1.55882 16 ILE 13 LYS 16 -0.30955 17 ILE 13 THR 17 -1.05284 18 ILE 13 VAL 48 -1.16363 19 ASN 14 LYS 16 -1.15973 20 ASN 14 GLY 47 -0.47148 21 THR 24 ASP 28 -0.54466 22 LYS 25 VAL 27 -1.21460 23 LYS 25 ASP 28 -0.73527 24 ALA 26 ASP 28 -1.20367 25 ALA 26 ALA 29 -0.51322 26 VAL 27 ALA 29 -1.01159 27 VAL 27 GLU 30 -0.46381 28 ASP 28 GLU 30 -1.11164 29 ASP 28 THR 31 -0.80171 30 ALA 29 THR 31 -1.21197 31 ALA 29 ALA 32 -0.74679 32 GLU 30 ALA 32 -1.03925 33 GLU 30 GLU 33 -0.50332 34 THR 31 GLU 33 -1.07328 35 THR 31 LYS 34 -0.60423 36 ALA 32 LYS 34 -1.21210 37 ALA 32 ALA 35 -0.83123 38 GLU 33 ALA 35 -1.28254 39 GLU 33 PHE 36 -0.47318 40 LYS 34 PHE 36 -0.88963 41 LYS 34 LYS 37 -0.33980 42 ALA 35 LYS 37 -1.04773 43 ALA 35 GLN 38 -0.40887 44 PHE 36 GLN 38 -0.97879 45 PHE 36 TYR 39 -0.30867 46 LYS 37 TYR 39 -0.85615 47 TYR 39 ASN 41 -0.89649 48 TYR 39 VAL 45 -0.35905 49 ALA 40 GLY 44 -0.71758 50 ASN 41 ASN 43 -1.32621 51 ASN 41 GLY 44 -0.51572 52 ASP 42 GLY 44 -0.84699 53 ASP 42 VAL 45 -0.44848 54 VAL 48 VAL 60 -0.97559 55 TRP 49 PHE 58 -0.32104 56 TRP 49 THR 59 -1.27372 57 TRP 49 VAL 60 -0.41776 58 THR 50 PHE 58 -1.25830 59 TYR 51 ASP 53 -0.76502 60 TYR 51 THR 57 -1.20821 61 ASP 52 LYS 56 -0.84707 62 ASP 53 THR 55 -1.38164 63 THR 55 THR 57 -0.60913 Electrostatic contacts after pruning: 1 ALA 5 LYS 25 -1.08294 2 VAL 6 THR 24 -1.27680 3 THR 7 THR 23 -1.22408 4 THR 8 THR 22 -1.31715 5 TYR 9 GLU 21 -0.78146 6 TYR 9 TYR 51 -0.58829 7 LYS 10 GLY 20 -0.34516 8 LEU 11 LYS 19 -0.60761 9 LEU 11 THR 50 -1.02647 10 VAL 12 LEU 18 -1.16244 11 VAL 12 TRP 49 -1.55882 12 ILE 13 THR 17 -1.05284 13 ILE 13 VAL 48 -1.16363 14 ASN 14 LYS 16 -1.15973 15 ASN 14 GLY 47 -0.47148 16 THR 24 ASP 28 -0.54466 17 LYS 25 VAL 27 -1.21460 18 LYS 25 ASP 28 -0.73527 19 ALA 26 ASP 28 -1.20367 20 ALA 26 ALA 29 -0.51322 21 VAL 27 ALA 29 -1.01159 22 VAL 27 GLU 30 -0.46381 23 ASP 28 GLU 30 -1.11164 24 ASP 28 THR 31 -0.80171 25 ALA 29 THR 31 -1.21197 26 ALA 29 ALA 32 -0.74679 27 GLU 30 ALA 32 -1.03925 28 GLU 30 GLU 33 -0.50332 29 THR 31 GLU 33 -1.07328 30 THR 31 LYS 34 -0.60423 31 ALA 32 LYS 34 -1.21210 32 ALA 32 ALA 35 -0.83123 33 GLU 33 ALA 35 -1.28254 34 GLU 33 PHE 36 -0.47318 35 LYS 34 PHE 36 -0.88963 36 LYS 34 LYS 37 -0.33980 37 ALA 35 LYS 37 -1.04773 38 ALA 35 GLN 38 -0.40887 39 PHE 36 GLN 38 -0.97879 40 PHE 36 TYR 39 -0.30867 41 LYS 37 TYR 39 -0.85615 42 TYR 39 ASN 41 -0.89649 43 TYR 39 VAL 45 -0.35905 44 ALA 40 GLY 44 -0.71758 45 ASN 41 ASN 43 -1.32621 46 ASP 42 GLY 44 -0.84699 47 ASP 42 VAL 45 -0.44848 48 VAL 48 VAL 60 -0.97559 49 TRP 49 THR 59 -1.27372 50 THR 50 PHE 58 -1.25830 51 TYR 51 ASP 53 -0.76502 52 TYR 51 THR 57 -1.20821 53 ASP 52 LYS 56 -0.84707 54 ASP 53 THR 55 -1.38164 55 THR 55 THR 57 -0.60913 antiparallel beta 1 4 14 25 15 antiparallel beta 2 10 14 50 46 antiparallel beta 3 38 41 45 42 antiparallel beta 4 47 53 60 54 Helix 1 25 39 UNRES seq: beta 5 15 26 16 beta 11 15 51 47 beta 39 42 46 43 beta 48 54 61 55 helix 26 40 Virtual-chain energies: EVDW= -3.209283E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 2.646968E+02 WEIGHT= 2.851110D+00 (SC-p) EES= -4.623952E+02 WEIGHT= 3.628100D-01 (p-p) EBE= -1.050156E+02 WEIGHT= 3.951520D+00 (bending) ESC= 1.161184E+02 WEIGHT= 1.524400D-01 (SC local) ETORS= 5.734013E+01 WEIGHT= 3.000080D+00 (torsional) ETORSD= -1.520459E+00 WEIGHT= 2.898630D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -3.490808E+02 WEIGHT= 1.914230D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.899013E+02 WEIGHT= 1.721280D+00 (electrostatic-local) ETURN3= 7.093239E+01 WEIGHT= 2.998270D+00 (turns, 3rd order) ETURN4= 1.229625E+00 WEIGHT= 5.917400D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -7.453547E+02 (total) 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 2.142 136.091 -75.802 THR 3 91.569 0.000 1.393 132.930 -91.389 PRO 4 123.944 60.832 1.345 102.430 -71.715 ALA 5 116.871 -82.692 0.743 145.712 -94.222 VAL 6 128.531 -130.038 1.410 144.290 -82.815 THR 7 128.810 -123.702 1.393 130.639 -58.281 THR 8 124.030 -160.426 1.393 146.763 -96.299 TYR 9 128.203 -149.617 2.484 152.356 170.873 LYS 10 125.660 -158.393 2.541 136.582 41.395 LEU 11 116.667 -134.422 1.939 164.724 -15.646 VAL 12 120.679 3.773 1.410 165.426 -78.992 ILE 13 123.220 -143.295 1.776 166.378 -91.565 ASN 14 125.949 -153.614 1.684 164.135 -35.489 GLY 15 101.420 -164.109 0.000 159.910 150.443 LYS 16 98.099 -64.492 2.541 113.157 73.909 THR 17 93.787 -16.500 1.393 142.437 -88.201 LEU 18 118.754 91.705 1.939 163.354 -168.442 LYS 19 125.894 -140.885 2.541 147.570 -114.396 GLY 20 131.022 -171.766 0.000 106.555 -124.739 GLU 21 127.867 -95.353 2.254 143.983 16.398 THR 22 124.854 -25.246 1.393 136.554 -28.848 THR 23 127.685 -142.813 1.393 139.731 -105.829 THR 24 124.753 -160.473 1.393 162.254 167.869 LYS 25 130.466 -173.461 2.541 167.083 130.202 ALA 26 119.327 -131.050 0.743 129.819 -77.162 VAL 27 91.484 -110.708 1.410 144.054 -78.213 ASP 28 91.889 41.868 1.709 139.155 -147.711 ALA 29 91.300 42.764 0.743 127.352 -75.628 GLU 30 91.233 52.494 2.254 109.340 -52.631 THR 31 92.746 45.009 1.393 143.803 -75.076 ALA 32 94.194 32.583 0.743 127.358 -76.880 GLU 33 91.304 45.001 2.254 150.545 -134.114 LYS 34 91.681 48.854 2.541 145.806 -138.061 ALA 35 92.068 41.084 0.743 127.860 -75.790 PHE 36 90.969 39.781 2.299 133.924 -97.099 LYS 37 92.123 57.133 2.541 113.125 99.553 GLN 38 91.656 48.352 2.240 124.062 -101.263 TYR 39 91.933 51.929 2.484 119.257 -80.967 ALA 40 93.258 54.932 0.743 126.117 -74.569 ASN 41 91.455 110.773 1.684 131.423 -153.989 ASP 42 94.799 50.670 1.709 158.364 -7.927 ASN 43 91.744 115.314 1.684 159.051 -39.400 GLY 44 91.712 -36.864 0.000 143.389 71.645 VAL 45 93.445 -55.476 1.410 103.526 -66.624 ASP 46 123.951 15.694 1.709 94.121 -67.925 GLY 47 112.313 -99.076 0.000 0.000 0.000 VAL 48 95.615 -73.258 1.410 174.259 -38.591 TRP 49 128.261 40.978 2.605 157.686 63.643 THR 50 126.193 -159.235 1.393 137.211 -96.557 TYR 51 124.177 -162.985 2.484 155.770 -172.455 ASP 52 132.924 -139.801 1.709 156.221 -4.338 ASP 53 93.749 -159.122 1.709 148.441 -11.757 ALA 54 108.192 2.195 0.743 130.197 -76.647 THR 55 91.947 -67.544 1.393 112.724 -125.386 LYS 56 94.883 -23.132 2.541 121.493 95.772 THR 57 92.524 109.144 1.393 168.785 -50.540 PHE 58 113.999 6.486 2.299 168.806 -178.332 THR 59 126.697 -154.352 1.393 176.502 -68.428 VAL 60 129.887 -171.889 1.410 163.817 -139.582 THR 61 124.419 -125.728 1.393 148.140 101.322 GLU 62 128.107 -157.168 2.254 138.362 -154.532 D 63 118.564 -109.546 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 81 # of energy evaluations/sec: 59.388 Processor 0 is finishing work. Total time 1.40141600000000 sec