-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 4P5_iter33_3_i3.inp Output file : 4P5_iter33_3_i3.out_GB000 Sidechain potential file : ../../PARAM/sc_GB_opt.4P5_iter33_3r 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: 2.737 Welec: 0.068 Wel_loc 1.601 Wstrain: 1.000 Wtor: 2.995 Wtor_d: 2.897 Wang: 4.155 Wscloc: 0.168 Wcorr: 1.990 Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 2.364 Wturn4: 1.341 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 2.142 135.999 -74.803 THR 3 91.570 0.000 1.393 133.104 -91.424 PRO 4 124.508 61.170 1.345 104.717 -73.296 ALA 5 116.919 -82.902 0.743 143.127 -103.303 VAL 6 129.538 -131.284 1.410 144.616 -73.967 THR 7 128.270 -117.230 1.393 164.167 -16.435 THR 8 129.861 -160.556 1.393 162.313 -157.203 TYR 9 127.240 -135.783 2.484 149.081 19.203 LYS 10 126.590 -161.342 2.541 144.943 -76.921 LEU 11 93.429 -165.432 1.939 165.739 -116.423 VAL 12 115.466 24.737 1.410 172.426 -66.891 ILE 13 123.912 -149.742 1.776 167.059 -137.389 ASN 14 124.685 -118.419 1.684 164.065 -28.212 GLY 15 102.087 -164.285 0.000 0.000 0.000 LYS 16 93.523 -66.101 2.541 106.167 59.833 THR 17 93.497 -15.837 1.393 146.152 -86.836 LEU 18 125.758 86.926 1.939 164.418 175.446 LYS 19 124.123 -121.841 2.541 154.767 -92.371 GLY 20 130.655 -168.363 0.000 161.058 -12.310 GLU 21 126.527 -86.311 2.254 115.868 19.357 THR 22 117.622 -11.873 1.393 165.599 -26.635 THR 23 136.236 -160.992 1.393 132.822 -68.171 THR 24 112.055 -163.158 1.393 139.859 -144.295 LYS 25 132.987 -165.824 2.541 173.081 -97.633 ALA 26 119.049 -131.449 0.743 129.668 -77.865 VAL 27 90.884 -102.615 1.410 144.717 -80.933 ASP 28 91.032 47.824 1.709 141.020 -137.633 ALA 29 89.739 42.136 0.743 123.912 -74.811 GLU 30 90.134 51.261 2.254 131.452 -51.164 THR 31 90.044 47.126 1.393 139.488 -107.323 ALA 32 91.507 40.697 0.743 129.052 -75.961 GLU 33 90.475 42.620 2.254 162.689 -47.566 LYS 34 89.964 43.714 2.541 132.829 -49.921 ALA 35 90.066 44.297 0.743 127.557 -75.306 PHE 36 90.317 42.241 2.299 139.948 -112.928 LYS 37 91.211 44.211 2.541 136.325 123.303 GLN 38 90.627 43.540 2.240 133.245 -89.876 TYR 39 90.758 56.556 2.484 118.276 -87.172 ALA 40 91.409 48.667 0.743 126.254 -74.229 ASN 41 91.273 96.156 1.684 134.411 -152.799 ASP 42 94.328 49.173 1.709 157.787 2.044 ASN 43 91.133 112.021 1.684 156.109 -43.847 GLY 44 90.209 -30.271 0.000 156.261 -44.286 VAL 45 92.874 -55.776 1.410 168.959 -31.691 ASP 46 126.748 11.970 1.709 133.092 -4.334 GLY 47 92.066 -126.908 0.000 163.297 -150.308 VAL 48 118.172 -47.432 1.410 92.099 -89.681 TRP 49 123.019 -37.151 2.605 147.321 -111.309 THR 50 127.273 -177.991 1.393 176.436 -50.443 TYR 51 126.761 -176.098 2.484 149.116 -177.494 ASP 52 130.572 -168.020 1.709 146.192 34.373 ASP 53 120.799 -165.692 1.709 145.714 -114.958 ALA 54 94.676 -171.787 0.743 129.696 -75.260 THR 55 90.448 101.760 1.393 138.736 -72.619 LYS 56 90.633 -13.778 2.541 152.443 -135.330 THR 57 101.517 -75.102 1.393 161.984 2.164 PHE 58 127.486 -176.743 2.299 167.433 -177.513 THR 59 133.537 -164.346 1.393 159.066 0.241 VAL 60 123.025 -172.263 1.410 165.047 54.495 THR 61 114.568 -176.032 1.393 136.560 -152.152 GLU 62 127.833 -159.268 2.254 140.673 -152.187 D 63 118.450 -109.755 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p) EES= -1.600149E+02 WEIGHT= 6.833000D-02 (p-p) EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending) ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local) ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional) ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.299522E+02 WEIGHT= 1.989890D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.309411E+02 WEIGHT= 1.600720D+00 (electrostatic-local) ETURN3= 7.158250E+01 WEIGHT= 2.363510D+00 (turns, 3rd order) ETURN4= -1.296630E+00 WEIGHT= 1.340510D+00 (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= -7.474335E+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 VAL 6 THR 55 9 VAL 6 LYS 56 10 THR 7 THR 22 11 THR 7 THR 23 12 THR 7 THR 24 13 THR 7 THR 55 14 THR 7 LYS 56 15 THR 7 THR 57 16 THR 8 GLU 21 17 THR 8 THR 22 18 THR 8 THR 23 19 THR 8 LYS 56 20 THR 8 THR 57 21 THR 8 PHE 58 22 TYR 9 LEU 11 23 TYR 9 GLY 20 24 TYR 9 GLU 21 25 TYR 9 THR 22 26 TYR 9 THR 57 27 TYR 9 PHE 58 28 TYR 9 THR 59 29 LYS 10 LYS 19 30 LYS 10 GLY 20 31 LYS 10 GLU 21 32 LYS 10 PHE 58 33 LYS 10 THR 59 34 LEU 11 LEU 18 35 LEU 11 LYS 19 36 LEU 11 GLY 20 37 LEU 11 GLU 21 38 LEU 11 THR 59 39 VAL 12 THR 17 40 VAL 12 LEU 18 41 VAL 12 LYS 19 42 ILE 13 GLY 15 43 ILE 13 LYS 16 44 ILE 13 THR 17 45 ILE 13 LEU 18 46 ASN 14 LYS 16 47 ASN 14 THR 17 48 GLY 15 THR 17 49 LYS 19 GLU 21 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 GLU 33 LYS 37 80 LYS 34 PHE 36 81 LYS 34 LYS 37 82 LYS 34 GLN 38 83 ALA 35 LYS 37 84 ALA 35 GLN 38 85 PHE 36 GLN 38 86 PHE 36 TYR 39 87 LYS 37 TYR 39 88 LYS 37 ALA 40 89 GLN 38 ALA 40 90 GLN 38 ASN 41 91 TYR 39 ASN 41 92 TYR 39 GLY 44 93 TYR 39 VAL 45 94 ALA 40 ASP 42 95 ALA 40 ASN 43 96 ALA 40 GLY 44 97 ALA 40 VAL 45 98 ASN 41 ASN 43 99 ASN 41 GLY 44 100 ASN 41 VAL 45 101 ASP 42 GLY 44 102 ASP 42 VAL 45 103 ASN 43 VAL 45 104 GLY 44 ASP 46 105 VAL 45 GLY 47 106 ASP 46 VAL 48 107 GLY 47 VAL 60 108 GLY 47 THR 61 109 VAL 48 THR 59 110 VAL 48 VAL 60 111 VAL 48 THR 61 112 TRP 49 PHE 58 113 TRP 49 THR 59 114 TRP 49 VAL 60 115 THR 50 THR 57 116 THR 50 PHE 58 117 THR 50 THR 59 118 TYR 51 LYS 56 119 TYR 51 THR 57 120 TYR 51 PHE 58 121 ASP 52 ALA 54 122 ASP 52 THR 55 123 ASP 52 LYS 56 124 ASP 52 THR 57 125 ASP 53 THR 55 126 ASP 53 LYS 56 127 ALA 54 LYS 56 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: -85.3917827207449 VDW energy between peptide-group centers: -84.6871334469428 Electrostatic contacts before pruning: 1 ALA 5 LYS 25 -1.43188 2 VAL 6 THR 23 -0.33654 3 VAL 6 THR 24 -2.25271 4 VAL 6 LYS 25 -0.60013 5 THR 7 THR 23 -2.18736 6 THR 7 LYS 56 -1.53590 7 THR 8 THR 22 -2.34329 8 THR 8 THR 23 -0.40849 9 THR 8 THR 57 -1.78578 10 TYR 9 GLU 21 -1.53512 11 TYR 9 PHE 58 -1.07932 12 LYS 10 GLY 20 -0.77187 13 LYS 10 GLU 21 -0.48502 14 LYS 10 THR 59 -0.36510 15 LEU 11 LEU 18 -0.58432 16 LEU 11 LYS 19 -1.20819 17 LEU 11 GLY 20 -0.67080 18 LEU 11 GLU 21 -0.46266 19 VAL 12 LEU 18 -1.88396 20 ILE 13 LYS 16 -0.40203 21 ILE 13 THR 17 -1.58689 22 ILE 13 LEU 18 -0.60217 23 ASN 14 LYS 16 -1.47215 24 THR 24 ASP 28 -0.49442 25 LYS 25 VAL 27 -1.14966 26 LYS 25 ASP 28 -0.68408 27 ALA 26 ASP 28 -1.35943 28 ALA 26 ALA 29 -0.64512 29 VAL 27 ALA 29 -1.16739 30 VAL 27 GLU 30 -0.54248 31 ASP 28 GLU 30 -1.26062 32 ASP 28 THR 31 -0.77089 33 ALA 29 THR 31 -1.34887 34 ALA 29 ALA 32 -0.84567 35 GLU 30 ALA 32 -1.27444 36 GLU 30 GLU 33 -0.79599 37 THR 31 GLU 33 -1.33745 38 THR 31 LYS 34 -0.79731 39 ALA 32 LYS 34 -1.34647 40 ALA 32 ALA 35 -0.84231 41 GLU 33 ALA 35 -1.38117 42 GLU 33 PHE 36 -0.80629 43 LYS 34 PHE 36 -1.26034 44 LYS 34 LYS 37 -0.72755 45 ALA 35 LYS 37 -1.25975 46 ALA 35 GLN 38 -0.46008 47 PHE 36 GLN 38 -0.96902 48 PHE 36 TYR 39 -0.37802 49 LYS 37 TYR 39 -1.11687 50 TYR 39 ASN 41 -0.95115 51 TYR 39 VAL 45 -0.61159 52 ALA 40 GLY 44 -1.35882 53 ASN 41 ASN 43 -1.63243 54 ASN 41 GLY 44 -0.72484 55 ASP 42 GLY 44 -0.91749 56 ASP 42 VAL 45 -0.40941 57 GLY 47 THR 61 -0.48959 58 VAL 48 VAL 60 -1.66921 59 TRP 49 THR 59 -2.02101 60 THR 50 PHE 58 -2.07385 61 TYR 51 THR 57 -2.14937 62 ASP 52 LYS 56 -1.91131 63 ASP 53 THR 55 -2.00569 64 ASP 53 LYS 56 -0.39844 Electrostatic contacts after pruning: 1 ALA 5 LYS 25 -1.43188 2 VAL 6 THR 24 -2.25271 3 THR 7 THR 23 -2.18736 4 THR 7 LYS 56 -1.53590 5 THR 8 THR 22 -2.34329 6 THR 8 THR 57 -1.78578 7 TYR 9 GLU 21 -1.53512 8 TYR 9 PHE 58 -1.07932 9 LYS 10 GLY 20 -0.77187 10 LYS 10 THR 59 -0.36510 11 LEU 11 LYS 19 -1.20819 12 VAL 12 LEU 18 -1.88396 13 ILE 13 THR 17 -1.58689 14 ASN 14 LYS 16 -1.47215 15 THR 24 ASP 28 -0.49442 16 LYS 25 VAL 27 -1.14966 17 LYS 25 ASP 28 -0.68408 18 ALA 26 ASP 28 -1.35943 19 ALA 26 ALA 29 -0.64512 20 VAL 27 ALA 29 -1.16739 21 VAL 27 GLU 30 -0.54248 22 ASP 28 GLU 30 -1.26062 23 ASP 28 THR 31 -0.77089 24 ALA 29 THR 31 -1.34887 25 ALA 29 ALA 32 -0.84567 26 GLU 30 ALA 32 -1.27444 27 GLU 30 GLU 33 -0.79599 28 THR 31 GLU 33 -1.33745 29 THR 31 LYS 34 -0.79731 30 ALA 32 LYS 34 -1.34647 31 ALA 32 ALA 35 -0.84231 32 GLU 33 ALA 35 -1.38117 33 GLU 33 PHE 36 -0.80629 34 LYS 34 PHE 36 -1.26034 35 LYS 34 LYS 37 -0.72755 36 ALA 35 LYS 37 -1.25975 37 ALA 35 GLN 38 -0.46008 38 PHE 36 GLN 38 -0.96902 39 PHE 36 TYR 39 -0.37802 40 LYS 37 TYR 39 -1.11687 41 TYR 39 ASN 41 -0.95115 42 TYR 39 VAL 45 -0.61159 43 ALA 40 GLY 44 -1.35882 44 ASN 41 ASN 43 -1.63243 45 ASP 42 VAL 45 -0.40941 46 GLY 47 THR 61 -0.48959 47 VAL 48 VAL 60 -1.66921 48 TRP 49 THR 59 -2.02101 49 THR 50 PHE 58 -2.07385 50 TYR 51 THR 57 -2.14937 51 ASP 52 LYS 56 -1.91131 52 ASP 53 THR 55 -2.00569 parallel beta 1 6 10 55 59 antiparallel beta 2 4 14 25 15 antiparallel beta 3 38 41 45 42 antiparallel beta 4 46 53 61 54 Helix 1 25 39 UNRES seq: beta 7 11 56 60 beta 5 15 26 16 beta 39 42 46 43 beta 47 54 62 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 VAL 6 THR 55 9 VAL 6 LYS 56 10 THR 7 THR 22 11 THR 7 THR 23 12 THR 7 THR 24 13 THR 7 THR 55 14 THR 7 LYS 56 15 THR 7 THR 57 16 THR 8 GLU 21 17 THR 8 THR 22 18 THR 8 THR 23 19 THR 8 LYS 56 20 THR 8 THR 57 21 THR 8 PHE 58 22 TYR 9 LEU 11 23 TYR 9 GLY 20 24 TYR 9 GLU 21 25 TYR 9 THR 22 26 TYR 9 THR 57 27 TYR 9 PHE 58 28 TYR 9 THR 59 29 LYS 10 LYS 19 30 LYS 10 GLY 20 31 LYS 10 GLU 21 32 LYS 10 PHE 58 33 LYS 10 THR 59 34 LEU 11 LEU 18 35 LEU 11 LYS 19 36 LEU 11 GLY 20 37 LEU 11 GLU 21 38 LEU 11 THR 59 39 VAL 12 THR 17 40 VAL 12 LEU 18 41 VAL 12 LYS 19 42 ILE 13 GLY 15 43 ILE 13 LYS 16 44 ILE 13 THR 17 45 ILE 13 LEU 18 46 ASN 14 LYS 16 47 ASN 14 THR 17 48 GLY 15 THR 17 49 LYS 19 GLU 21 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 GLU 33 LYS 37 80 LYS 34 PHE 36 81 LYS 34 LYS 37 82 LYS 34 GLN 38 83 ALA 35 LYS 37 84 ALA 35 GLN 38 85 PHE 36 GLN 38 86 PHE 36 TYR 39 87 LYS 37 TYR 39 88 LYS 37 ALA 40 89 GLN 38 ALA 40 90 GLN 38 ASN 41 91 TYR 39 ASN 41 92 TYR 39 GLY 44 93 TYR 39 VAL 45 94 ALA 40 ASP 42 95 ALA 40 ASN 43 96 ALA 40 GLY 44 97 ALA 40 VAL 45 98 ASN 41 ASN 43 99 ASN 41 GLY 44 100 ASN 41 VAL 45 101 ASP 42 GLY 44 102 ASP 42 VAL 45 103 ASN 43 VAL 45 104 GLY 44 ASP 46 105 VAL 45 GLY 47 106 ASP 46 VAL 48 107 GLY 47 VAL 60 108 GLY 47 THR 61 109 VAL 48 THR 59 110 VAL 48 VAL 60 111 VAL 48 THR 61 112 TRP 49 PHE 58 113 TRP 49 THR 59 114 TRP 49 VAL 60 115 THR 50 THR 57 116 THR 50 PHE 58 117 THR 50 THR 59 118 TYR 51 LYS 56 119 TYR 51 THR 57 120 TYR 51 PHE 58 121 ASP 52 ALA 54 122 ASP 52 THR 55 123 ASP 52 LYS 56 124 ASP 52 THR 57 125 ASP 53 THR 55 126 ASP 53 LYS 56 127 ALA 54 LYS 56 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: -85.3930730714055 VDW energy between peptide-group centers: -84.6870020629047 Electrostatic contacts before pruning: 1 ALA 5 LYS 25 -1.43196 2 VAL 6 THR 23 -0.33651 3 VAL 6 THR 24 -2.25271 4 VAL 6 LYS 25 -0.60009 5 THR 7 THR 23 -2.18729 6 THR 7 LYS 56 -1.53599 7 THR 8 THR 22 -2.34324 8 THR 8 THR 23 -0.40849 9 THR 8 THR 57 -1.78591 10 TYR 9 GLU 21 -1.53515 11 TYR 9 PHE 58 -1.07942 12 LYS 10 GLY 20 -0.77190 13 LYS 10 GLU 21 -0.48504 14 LYS 10 THR 59 -0.36513 15 LEU 11 LEU 18 -0.58429 16 LEU 11 LYS 19 -1.20819 17 LEU 11 GLY 20 -0.67083 18 LEU 11 GLU 21 -0.46269 19 VAL 12 LEU 18 -1.88395 20 ILE 13 LYS 16 -0.40201 21 ILE 13 THR 17 -1.58689 22 ILE 13 LEU 18 -0.60218 23 ASN 14 LYS 16 -1.47215 24 THR 24 ASP 28 -0.49451 25 LYS 25 VAL 27 -1.14979 26 LYS 25 ASP 28 -0.68410 27 ALA 26 ASP 28 -1.35935 28 ALA 26 ALA 29 -0.64522 29 VAL 27 ALA 29 -1.16763 30 VAL 27 GLU 30 -0.54263 31 ASP 28 GLU 30 -1.26062 32 ASP 28 THR 31 -0.77090 33 ALA 29 THR 31 -1.34894 34 ALA 29 ALA 32 -0.84569 35 GLU 30 ALA 32 -1.27442 36 GLU 30 GLU 33 -0.79596 37 THR 31 GLU 33 -1.33745 38 THR 31 LYS 34 -0.79731 39 ALA 32 LYS 34 -1.34648 40 ALA 32 ALA 35 -0.84231 41 GLU 33 ALA 35 -1.38114 42 GLU 33 PHE 36 -0.80625 43 LYS 34 PHE 36 -1.26030 44 LYS 34 LYS 37 -0.72751 45 ALA 35 LYS 37 -1.25972 46 ALA 35 GLN 38 -0.46006 47 PHE 36 GLN 38 -0.96900 48 PHE 36 TYR 39 -0.37802 49 LYS 37 TYR 39 -1.11690 50 TYR 39 ASN 41 -0.95118 51 TYR 39 VAL 45 -0.61165 52 ALA 40 GLY 44 -1.35888 53 ASN 41 ASN 43 -1.63246 54 ASN 41 GLY 44 -0.72486 55 ASP 42 GLY 44 -0.91750 56 ASP 42 VAL 45 -0.40941 57 GLY 47 THR 61 -0.48964 58 VAL 48 VAL 60 -1.66933 59 TRP 49 THR 59 -2.02109 60 THR 50 PHE 58 -2.07379 61 TYR 51 THR 57 -2.14932 62 ASP 52 LYS 56 -1.91125 63 ASP 53 THR 55 -2.00568 64 ASP 53 LYS 56 -0.39845 Electrostatic contacts after pruning: 1 ALA 5 LYS 25 -1.43196 2 VAL 6 THR 24 -2.25271 3 THR 7 THR 23 -2.18729 4 THR 7 LYS 56 -1.53599 5 THR 8 THR 22 -2.34324 6 THR 8 THR 57 -1.78591 7 TYR 9 GLU 21 -1.53515 8 TYR 9 PHE 58 -1.07942 9 LYS 10 GLY 20 -0.77190 10 LYS 10 THR 59 -0.36513 11 LEU 11 LYS 19 -1.20819 12 VAL 12 LEU 18 -1.88395 13 ILE 13 THR 17 -1.58689 14 ASN 14 LYS 16 -1.47215 15 THR 24 ASP 28 -0.49451 16 LYS 25 VAL 27 -1.14979 17 LYS 25 ASP 28 -0.68410 18 ALA 26 ASP 28 -1.35935 19 ALA 26 ALA 29 -0.64522 20 VAL 27 ALA 29 -1.16763 21 VAL 27 GLU 30 -0.54263 22 ASP 28 GLU 30 -1.26062 23 ASP 28 THR 31 -0.77090 24 ALA 29 THR 31 -1.34894 25 ALA 29 ALA 32 -0.84569 26 GLU 30 ALA 32 -1.27442 27 GLU 30 GLU 33 -0.79596 28 THR 31 GLU 33 -1.33745 29 THR 31 LYS 34 -0.79731 30 ALA 32 LYS 34 -1.34648 31 ALA 32 ALA 35 -0.84231 32 GLU 33 ALA 35 -1.38114 33 GLU 33 PHE 36 -0.80625 34 LYS 34 PHE 36 -1.26030 35 LYS 34 LYS 37 -0.72751 36 ALA 35 LYS 37 -1.25972 37 ALA 35 GLN 38 -0.46006 38 PHE 36 GLN 38 -0.96900 39 PHE 36 TYR 39 -0.37802 40 LYS 37 TYR 39 -1.11690 41 TYR 39 ASN 41 -0.95118 42 TYR 39 VAL 45 -0.61165 43 ALA 40 GLY 44 -1.35888 44 ASN 41 ASN 43 -1.63246 45 ASP 42 VAL 45 -0.40941 46 GLY 47 THR 61 -0.48964 47 VAL 48 VAL 60 -1.66933 48 TRP 49 THR 59 -2.02109 49 THR 50 PHE 58 -2.07379 50 TYR 51 THR 57 -2.14932 51 ASP 52 LYS 56 -1.91125 52 ASP 53 THR 55 -2.00568 parallel beta 1 6 10 55 59 antiparallel beta 2 4 14 25 15 antiparallel beta 3 38 41 45 42 antiparallel beta 4 46 53 61 54 Helix 1 25 39 UNRES seq: beta 7 11 56 60 beta 5 15 26 16 beta 39 42 46 43 beta 47 54 62 55 helix 26 40 Virtual-chain energies: EVDW= -3.389046E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 3.326876E+02 WEIGHT= 2.736840D+00 (SC-p) EES= -1.600096E+02 WEIGHT= 6.833000D-02 (p-p) EBE= -9.901593E+01 WEIGHT= 4.155260D+00 (bending) ESC= 1.194436E+02 WEIGHT= 1.676100D-01 (SC local) ETORS= 4.913734E+01 WEIGHT= 2.995460D+00 (torsional) ETORSD= -2.099024E+00 WEIGHT= 2.897200D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.299589E+02 WEIGHT= 1.989890D+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -2.309446E+02 WEIGHT= 1.600720D+00 (electrostatic-local) ETURN3= 7.158294E+01 WEIGHT= 2.363510D+00 (turns, 3rd order) ETURN4= -1.296025E+00 WEIGHT= 1.340510D+00 (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= -7.474335E+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 2.142 135.997 -74.803 THR 3 91.570 0.000 1.393 133.105 -91.425 PRO 4 124.508 61.170 1.345 104.718 -73.295 ALA 5 116.919 -82.902 0.743 143.125 -103.303 VAL 6 129.538 -131.284 1.410 144.612 -73.966 THR 7 128.271 -117.233 1.393 164.168 -16.438 THR 8 129.862 -160.556 1.393 162.314 -157.197 TYR 9 127.239 -135.784 2.484 149.082 19.200 LYS 10 126.592 -161.342 2.541 144.945 -76.918 LEU 11 93.429 -165.432 1.939 165.739 -116.420 VAL 12 115.467 24.738 1.410 172.426 -66.890 ILE 13 123.912 -149.743 1.776 167.058 -137.382 ASN 14 124.685 -118.421 1.684 164.066 -28.212 GLY 15 102.088 -164.285 0.000 0.000 0.000 LYS 16 93.523 -66.101 2.541 106.167 59.833 THR 17 93.497 -15.837 1.393 146.151 -86.838 LEU 18 125.758 86.925 1.939 164.418 175.452 LYS 19 124.123 -121.842 2.541 154.767 -92.370 GLY 20 130.655 -168.363 0.000 161.058 -12.310 GLU 21 126.527 -86.312 2.254 115.868 19.358 THR 22 117.622 -11.872 1.393 165.598 -26.627 THR 23 136.237 -160.992 1.393 132.822 -68.171 THR 24 112.055 -163.158 1.393 139.860 -144.297 LYS 25 132.987 -165.823 2.541 173.085 -97.653 ALA 26 119.049 -131.451 0.743 129.668 -77.865 VAL 27 90.884 -102.610 1.410 144.716 -80.934 ASP 28 91.032 47.818 1.709 141.027 -137.590 ALA 29 89.738 42.141 0.743 123.910 -74.810 GLU 30 90.133 51.253 2.254 131.454 -51.164 THR 31 90.044 47.128 1.393 139.488 -107.313 ALA 32 91.507 40.696 0.743 129.053 -75.961 GLU 33 90.475 42.622 2.254 162.686 -47.551 LYS 34 89.964 43.714 2.541 132.828 -49.921 ALA 35 90.066 44.297 0.743 127.557 -75.306 PHE 36 90.317 42.241 2.299 139.950 -112.920 LYS 37 91.211 44.211 2.541 136.322 123.303 GLN 38 90.628 43.540 2.240 133.245 -89.875 TYR 39 90.758 56.557 2.484 118.275 -87.172 ALA 40 91.409 48.666 0.743 126.253 -74.229 ASN 41 91.273 96.157 1.684 134.411 -152.798 ASP 42 94.328 49.172 1.709 157.787 2.049 ASN 43 91.133 112.021 1.684 156.109 -43.847 GLY 44 90.209 -30.271 0.000 156.261 -44.286 VAL 45 92.874 -55.776 1.410 168.958 -31.693 ASP 46 126.749 11.971 1.709 133.092 -4.329 GLY 47 92.066 -126.909 0.000 163.297 -150.308 VAL 48 118.174 -47.432 1.410 92.098 -89.682 TRP 49 123.021 -37.153 2.605 147.318 -111.317 THR 50 127.274 -177.990 1.393 176.436 -50.436 TYR 51 126.760 -176.098 2.484 149.115 -177.498 ASP 52 130.573 -168.018 1.709 146.192 34.370 ASP 53 120.800 -165.692 1.709 145.715 -114.960 ALA 54 94.675 -171.786 0.743 129.697 -75.260 THR 55 90.448 101.760 1.393 138.737 -72.620 LYS 56 90.633 -13.778 2.541 152.440 -135.326 THR 57 101.515 -75.103 1.393 161.986 2.161 PHE 58 127.485 -176.742 2.299 167.434 -177.503 THR 59 133.537 -164.345 1.393 159.068 0.230 VAL 60 123.023 -172.263 1.410 165.048 54.453 THR 61 114.568 -176.032 1.393 136.556 -152.154 GLU 62 127.833 -159.266 2.254 140.673 -152.182 D 63 118.450 -109.755 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 143 # of energy evaluations/sec: 60.811 Processor 0 is finishing work. Total time 2.39277900000000 sec