-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : T0102.inp Output file : T0102.out_GB000 Sidechain potential file : ../../PARAM/scinter_GB.parm SCp potential file : ../../PARAM/scp.parm Electrostatic potential file : ../../PARAM/electr.parm Cumulant coefficient file : ../../PARAM/fourier_GAP.parm Torsional parameter file : ../../PARAM/torsion_ecepp.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 1562 compiled Wed Aug 27 23:32:50 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 = ${HOME}/UNRES/NEW/bin/unres_ifc6_moment.exe LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic... CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DM... 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: -3059743. -3059743 MPI: node= 0 iseed(4)= 0 0 -46 -45086 ran_num 0.273769376355290 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 Compiled with -DMOMENT Weights of energy terms: Wsc: 1.000 Wscp: 0.724 Welec: 1.109 Wel_loc 0.195 Wstrain: 1.000 Wtor: 0.306 Wtor_d: 0.000 Wang: 0.687 Wscloc: 1.799 Wcorr: 1.096 Wcorr5: 0.175 Wcorr6: 0.369 Wturn3: 0.000 Wturn4: 0.556 Wturn6: 0.115 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 GLY 2 -180.0 180.0 LYS 3 -180.0 180.0 ARG 4 -180.0 180.0 ALA 5 -180.0 180.0 VAL 6 -180.0 180.0 ILE 7 -180.0 180.0 ALA 8 -180.0 180.0 TRP 9 -180.0 180.0 MET 10 -180.0 180.0 ALA 11 -180.0 180.0 LYS 12 -180.0 180.0 GLU 13 -180.0 180.0 PHE 14 -180.0 180.0 GLY 15 -180.0 180.0 ILE 16 -180.0 180.0 PRO 17 -180.0 180.0 ALA 18 -180.0 180.0 ALA 19 -180.0 180.0 VAL 20 -180.0 180.0 ALA 21 -180.0 180.0 GLY 22 -180.0 180.0 THR 23 -180.0 180.0 VAL 24 -180.0 180.0 LEU 25 -180.0 180.0 ASN 26 -180.0 180.0 VAL 27 -180.0 180.0 VAL 28 -180.0 180.0 GLU 29 -180.0 180.0 ALA 30 -180.0 180.0 GLY 31 -180.0 180.0 GLY 32 -180.0 180.0 TRP 33 -180.0 180.0 VAL 34 -180.0 180.0 THR 35 -180.0 180.0 THR 36 -180.0 180.0 ILE 37 -180.0 180.0 VAL 38 -180.0 180.0 SER 39 -180.0 180.0 ILE 40 -180.0 180.0 LEU 41 -180.0 180.0 THR 42 -180.0 180.0 ALA 43 -180.0 180.0 VAL 44 -180.0 180.0 GLY 45 -180.0 180.0 SER 46 -180.0 180.0 GLY 47 -180.0 180.0 GLY 48 -180.0 180.0 LEU 49 -180.0 180.0 SER 50 -180.0 180.0 LEU 51 -180.0 180.0 LEU 52 -180.0 180.0 ALA 53 -180.0 180.0 ALA 54 -180.0 180.0 ALA 55 -180.0 180.0 GLY 56 -180.0 180.0 ARG 57 -180.0 180.0 GLU 58 -180.0 180.0 SER 59 -180.0 180.0 ILE 60 -180.0 180.0 LYS 61 -180.0 180.0 ALA 62 -180.0 180.0 TYR 63 -180.0 180.0 LEU 64 -180.0 180.0 LYS 65 -180.0 180.0 LYS 66 -180.0 180.0 GLU 67 -180.0 180.0 ILE 68 -180.0 180.0 LYS 69 -180.0 180.0 LYS 70 -180.0 180.0 LYS 71 -180.0 180.0 D 72 -180.0 180.0 NZ_START= 2 NZ_END= 71 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 GLY 2 0.000 0.000 0.000 0.000 0.000 LYS 3 94.503 0.000 2.541 139.482 -79.979 ARG 4 93.676 61.035 3.020 138.624 -103.445 ALA 5 92.878 47.272 0.743 129.460 -76.256 VAL 6 92.555 37.856 1.410 142.146 -73.075 ILE 7 93.043 39.693 1.776 140.665 -91.295 ALA 8 89.028 41.375 0.743 129.377 -76.245 TRP 9 91.964 44.430 2.605 119.176 -40.034 MET 10 92.175 36.069 2.142 138.140 -92.063 ALA 11 92.214 37.323 0.743 129.382 -76.261 LYS 12 92.213 42.898 2.541 137.725 -100.301 GLU 13 93.193 44.217 2.254 129.536 -91.418 PHE 14 94.381 38.066 2.299 157.437 171.387 GLY 15 128.733 13.739 0.000 0.000 0.000 ILE 16 95.441 -147.744 1.776 136.193 -85.989 PRO 17 93.108 67.584 1.345 100.533 -110.144 ALA 18 92.296 73.950 0.743 129.447 -76.318 ALA 19 92.376 54.631 0.743 129.468 -76.245 VAL 20 92.552 33.786 1.410 142.411 -73.887 ALA 21 93.230 38.797 0.743 129.539 -76.334 GLY 22 92.778 114.631 0.000 0.000 0.000 THR 23 92.058 52.610 1.393 141.673 -73.976 VAL 24 93.504 35.781 1.410 142.200 -73.437 LEU 25 93.874 39.892 1.939 149.670 -123.824 ASN 26 93.743 36.399 1.684 142.118 -131.773 VAL 27 91.750 37.751 1.410 141.406 -73.091 VAL 28 93.137 35.530 1.410 142.173 -74.873 GLU 29 93.789 40.226 2.254 132.969 -91.765 ALA 30 92.999 46.249 0.743 129.472 -76.294 GLY 31 92.586 59.680 0.000 0.000 0.000 GLY 32 126.710 67.487 0.000 0.000 0.000 TRP 33 96.356 -110.713 2.605 157.978 149.235 VAL 34 122.683 61.127 1.410 143.008 -73.858 THR 35 94.121 149.699 1.393 141.860 -74.402 THR 36 94.012 50.586 1.393 141.984 -73.890 ILE 37 93.216 30.897 1.776 136.743 -82.986 VAL 38 89.805 43.582 1.410 142.276 -74.606 SER 39 93.043 44.328 1.150 115.610 -76.485 ILE 40 92.451 41.937 1.776 141.762 -86.615 LEU 41 93.413 30.659 1.939 143.028 -47.625 THR 42 91.228 41.330 1.393 141.559 -74.375 ALA 43 93.687 38.060 0.743 129.690 -76.333 VAL 44 92.817 41.511 1.410 142.906 -74.038 GLY 45 94.462 65.469 0.000 0.000 0.000 SER 46 148.950 -173.110 1.150 116.670 -76.676 GLY 47 96.350 -0.016 0.000 0.000 0.000 GLY 48 96.597 25.688 0.000 0.000 0.000 LEU 49 95.097 39.427 1.939 146.042 -41.484 SER 50 94.235 42.622 1.150 116.177 -76.084 LEU 51 94.767 33.002 1.939 144.944 -39.491 LEU 52 93.226 33.207 1.939 144.859 -43.563 ALA 53 92.952 41.841 0.743 129.419 -76.190 ALA 54 92.717 35.256 0.743 129.353 -76.202 ALA 55 92.769 40.465 0.743 129.601 -76.431 GLY 56 92.956 39.443 0.000 0.000 0.000 ARG 57 140.321 160.372 3.020 134.667 160.327 GLU 58 93.403 31.093 2.254 132.474 -90.958 SER 59 93.320 40.600 1.150 115.852 -75.846 ILE 60 92.063 36.329 1.776 141.637 -87.644 LYS 61 89.586 45.768 2.541 137.652 -111.771 ALA 62 92.263 42.608 0.743 129.354 -76.156 TYR 63 92.412 36.284 2.484 136.713 -133.058 LEU 64 91.558 42.842 1.939 146.289 -41.196 LYS 65 92.539 39.308 2.541 139.670 -89.062 LYS 66 93.151 37.228 2.541 136.729 -92.908 GLU 67 92.767 41.808 2.254 128.959 -103.049 ILE 68 93.053 43.210 1.776 139.465 -83.158 LYS 69 90.279 49.968 2.541 136.224 -92.532 LYS 70 93.323 45.571 2.541 136.643 -90.398 LYS 71 94.080 50.278 2.541 139.051 -99.302 D 72 94.195 61.768 0.000 0.000 0.000 Energy evaluation or minimization calculation. Conformations will be energy-minimized. ******************************************************************************** Virtual-chain energies: EVDW= -2.712994E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 3.502567E+02 WEIGHT= 7.236400D-01 (SC-p) EES= -1.616312E+02 WEIGHT= 1.108900D+00 (p-p) EBE= -1.625655E+02 WEIGHT= 6.870200D-01 (bending) ESC= -7.044889E+01 WEIGHT= 1.798880D+00 (SC local) ETORS= 5.546227E+01 WEIGHT= 3.056200D-01 (torsional) ETORSD= -9.728097E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -8.907367E+01 WEIGHT= 1.096160D+00 (multi-body) ECORR5= 1.877289E+02 WEIGHT= 1.745200D-01 (multi-body) ECORR6= -1.493505E+02 WEIGHT= 3.687800D-01 (multi-body) EELLO= -2.092072E+01 WEIGHT= 1.950800D-01 (electrostatic-local) ETURN3= 5.277075E+01 WEIGHT= 0.000000D+00 (turns, 3rd order) ETURN4= -3.450548E+01 WEIGHT= 5.558800D-01 (turns, 4th order) ETURN6= -7.187023E+00 WEIGHT= 1.153900D-01 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -5.625825E+02 (total) PP contact map: 1 GLY 2 ARG 4 2 GLY 2 ALA 5 3 GLY 2 VAL 6 4 LYS 3 ALA 5 5 LYS 3 VAL 6 6 LYS 3 ILE 7 7 ARG 4 VAL 6 8 ARG 4 ILE 7 9 ARG 4 ALA 8 10 ALA 5 ILE 7 11 ALA 5 ALA 8 12 ALA 5 TRP 9 13 VAL 6 ALA 8 14 VAL 6 TRP 9 15 VAL 6 MET 10 16 ILE 7 TRP 9 17 ILE 7 MET 10 18 ILE 7 ALA 11 19 ALA 8 MET 10 20 ALA 8 ALA 11 21 ALA 8 LYS 12 22 TRP 9 ALA 11 23 TRP 9 LYS 12 24 TRP 9 GLU 13 25 MET 10 LYS 12 26 MET 10 GLU 13 27 MET 10 PHE 14 28 MET 10 ILE 16 29 MET 10 PRO 17 30 ALA 11 GLU 13 31 ALA 11 PHE 14 32 LYS 12 PHE 14 33 PHE 14 ILE 16 34 GLY 15 PRO 17 35 GLY 15 ALA 18 36 ILE 16 ALA 18 37 ILE 16 ALA 19 38 ILE 16 VAL 20 39 PRO 17 ALA 19 40 PRO 17 VAL 20 41 ALA 18 VAL 20 42 ALA 19 ALA 21 43 VAL 20 GLY 22 44 VAL 20 THR 23 45 VAL 20 VAL 24 46 ALA 21 THR 23 47 ALA 21 VAL 24 48 ALA 21 LEU 25 49 GLY 22 VAL 24 50 GLY 22 LEU 25 51 GLY 22 ASN 26 52 THR 23 LEU 25 53 THR 23 ASN 26 54 THR 23 VAL 27 55 THR 23 ALA 53 56 VAL 24 ASN 26 57 VAL 24 VAL 27 58 VAL 24 VAL 28 59 LEU 25 VAL 27 60 LEU 25 VAL 28 61 LEU 25 GLU 29 62 ASN 26 VAL 28 63 ASN 26 GLU 29 64 VAL 27 GLU 29 65 VAL 27 ALA 30 66 VAL 28 ALA 30 67 GLU 29 GLY 31 68 ALA 30 GLY 32 69 GLY 31 TRP 33 70 TRP 33 THR 35 71 TRP 33 THR 36 72 TRP 33 ILE 37 73 VAL 34 THR 36 74 VAL 34 ILE 37 75 VAL 34 VAL 38 76 THR 35 ILE 37 77 THR 35 VAL 38 78 THR 35 SER 39 79 THR 36 VAL 38 80 THR 36 SER 39 81 THR 36 ILE 40 82 ILE 37 SER 39 83 ILE 37 ILE 40 84 ILE 37 LEU 41 85 VAL 38 ILE 40 86 VAL 38 LEU 41 87 VAL 38 THR 42 88 SER 39 LEU 41 89 SER 39 THR 42 90 SER 39 ALA 43 91 ILE 40 THR 42 92 ILE 40 ALA 43 93 ILE 40 VAL 44 94 LEU 41 ALA 43 95 LEU 41 VAL 44 96 THR 42 VAL 44 97 VAL 44 SER 46 98 VAL 44 GLY 47 99 VAL 44 GLY 48 100 GLY 45 GLY 47 101 GLY 45 GLY 48 102 GLY 45 LEU 49 103 SER 46 GLY 48 104 SER 46 LEU 49 105 SER 46 SER 50 106 GLY 47 LEU 49 107 GLY 47 SER 50 108 GLY 47 LEU 51 109 GLY 48 SER 50 110 GLY 48 LEU 51 111 GLY 48 LEU 52 112 LEU 49 LEU 51 113 LEU 49 LEU 52 114 LEU 49 ALA 53 115 SER 50 LEU 52 116 SER 50 ALA 53 117 SER 50 ALA 54 118 LEU 51 ALA 53 119 LEU 51 ALA 54 120 LEU 51 ALA 55 121 LEU 52 ALA 54 122 LEU 52 ALA 55 123 ALA 53 ALA 55 124 ALA 55 ARG 57 125 ALA 55 GLU 58 126 ALA 55 SER 59 127 GLY 56 GLU 58 128 GLY 56 SER 59 129 GLY 56 ILE 60 130 ARG 57 SER 59 131 ARG 57 ILE 60 132 ARG 57 LYS 61 133 GLU 58 ILE 60 134 GLU 58 LYS 61 135 GLU 58 ALA 62 136 SER 59 LYS 61 137 SER 59 ALA 62 138 SER 59 TYR 63 139 ILE 60 ALA 62 140 ILE 60 TYR 63 141 ILE 60 LEU 64 142 LYS 61 TYR 63 143 LYS 61 LEU 64 144 LYS 61 LYS 65 145 ALA 62 LEU 64 146 ALA 62 LYS 65 147 ALA 62 LYS 66 148 TYR 63 LYS 65 149 TYR 63 LYS 66 150 TYR 63 GLU 67 151 LEU 64 LYS 66 152 LEU 64 GLU 67 153 LEU 64 ILE 68 154 LYS 65 GLU 67 155 LYS 65 ILE 68 156 LYS 65 LYS 69 157 LYS 66 ILE 68 158 LYS 66 LYS 69 159 LYS 66 LYS 70 160 GLU 67 LYS 69 161 GLU 67 LYS 70 162 ILE 68 LYS 70 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -115.223074360351 VDW energy between peptide-group centers: -45.6776217326464 Electrostatic contacts before pruning: 1 GLY 2 ARG 4 -0.94978 2 GLY 2 ALA 5 -0.60564 3 LYS 3 ALA 5 -1.19104 4 LYS 3 VAL 6 -0.81620 5 ARG 4 VAL 6 -1.14432 6 ARG 4 ILE 7 -0.78863 7 ALA 5 ILE 7 -1.29800 8 ALA 5 ALA 8 -0.81708 9 VAL 6 ALA 8 -1.28422 10 VAL 6 TRP 9 -0.87779 11 ILE 7 TRP 9 -1.30294 12 ILE 7 MET 10 -1.01785 13 ALA 8 MET 10 -1.26053 14 ALA 8 ALA 11 -0.79749 15 TRP 9 ALA 11 -1.13598 16 TRP 9 LYS 12 -0.61088 17 MET 10 LYS 12 -1.06038 18 MET 10 GLU 13 -0.64757 19 ALA 11 GLU 13 -1.07770 20 ALA 11 PHE 14 -0.38427 21 PHE 14 ILE 16 -0.55985 22 ILE 16 ALA 18 -0.88099 23 ILE 16 ALA 19 -0.56656 24 PRO 17 ALA 19 -1.08749 25 PRO 17 VAL 20 -0.84702 26 ALA 18 VAL 20 -1.15314 27 VAL 20 GLY 22 -0.91444 28 VAL 20 THR 23 -0.56368 29 ALA 21 THR 23 -1.22637 30 ALA 21 VAL 24 -0.80439 31 GLY 22 VAL 24 -1.05327 32 GLY 22 LEU 25 -0.73847 33 THR 23 LEU 25 -1.10635 34 THR 23 ASN 26 -0.83789 35 THR 23 VAL 27 -0.33722 36 VAL 24 ASN 26 -1.18943 37 VAL 24 VAL 27 -0.97750 38 VAL 24 VAL 28 -0.30094 39 LEU 25 VAL 27 -1.27019 40 LEU 25 VAL 28 -0.83463 41 ASN 26 VAL 28 -1.06822 42 ASN 26 GLU 29 -0.54569 43 VAL 27 GLU 29 -0.95952 44 VAL 28 ALA 30 -0.75700 45 TRP 33 THR 35 -0.83048 46 TRP 33 THR 36 -0.59543 47 VAL 34 THR 36 -1.22677 48 VAL 34 ILE 37 -0.89503 49 THR 35 ILE 37 -1.19203 50 THR 35 VAL 38 -0.68953 51 THR 36 VAL 38 -1.18379 52 THR 36 SER 39 -0.64716 53 ILE 37 SER 39 -1.10325 54 ILE 37 ILE 40 -0.94411 55 ILE 37 LEU 41 -0.35930 56 VAL 38 ILE 40 -1.31113 57 VAL 38 LEU 41 -0.96600 58 VAL 38 THR 42 -0.30515 59 SER 39 LEU 41 -1.15850 60 SER 39 THR 42 -0.82128 61 ILE 40 THR 42 -1.21408 62 ILE 40 ALA 43 -0.73674 63 LEU 41 ALA 43 -1.06328 64 THR 42 VAL 44 -0.61825 65 VAL 44 GLY 48 -0.67892 66 GLY 45 GLY 47 -1.01182 67 GLY 45 GLY 48 -0.73108 68 SER 46 GLY 48 -0.87884 69 SER 46 LEU 49 -0.50575 70 GLY 47 LEU 49 -0.92070 71 GLY 47 SER 50 -0.67619 72 GLY 47 LEU 51 -0.38661 73 GLY 48 SER 50 -1.09669 74 GLY 48 LEU 51 -0.93816 75 GLY 48 LEU 52 -0.40932 76 LEU 49 LEU 51 -1.14410 77 LEU 49 LEU 52 -0.79307 78 SER 50 LEU 52 -1.07222 79 SER 50 ALA 53 -0.79970 80 LEU 51 ALA 53 -1.23140 81 LEU 51 ALA 54 -0.85967 82 LEU 52 ALA 54 -1.13414 83 LEU 52 ALA 55 -0.74670 84 ALA 53 ALA 55 -1.14297 85 GLY 56 GLU 58 -1.07073 86 GLY 56 SER 59 -0.79384 87 ARG 57 SER 59 -1.22524 88 ARG 57 ILE 60 -0.78259 89 GLU 58 ILE 60 -1.21355 90 GLU 58 LYS 61 -0.72596 91 SER 59 LYS 61 -1.28152 92 SER 59 ALA 62 -0.88897 93 ILE 60 ALA 62 -1.26670 94 ILE 60 TYR 63 -0.82790 95 LYS 61 TYR 63 -1.16054 96 LYS 61 LEU 64 -0.77272 97 ALA 62 LEU 64 -1.23289 98 ALA 62 LYS 65 -0.87512 99 TYR 63 LYS 65 -1.19005 100 TYR 63 LYS 66 -0.75331 101 LEU 64 LYS 66 -1.08529 102 LEU 64 GLU 67 -0.61765 103 LYS 65 GLU 67 -1.06165 104 LYS 65 ILE 68 -0.49473 105 LYS 66 ILE 68 -1.03167 106 LYS 66 LYS 69 -0.50013 107 GLU 67 LYS 69 -1.11677 108 GLU 67 LYS 70 -0.42737 109 ILE 68 LYS 70 -0.86176 Electrostatic contacts after pruning: 1 GLY 2 ARG 4 -0.94978 2 GLY 2 ALA 5 -0.60564 3 LYS 3 ALA 5 -1.19104 4 LYS 3 VAL 6 -0.81620 5 ARG 4 VAL 6 -1.14432 6 ARG 4 ILE 7 -0.78863 7 ALA 5 ILE 7 -1.29800 8 ALA 5 ALA 8 -0.81708 9 VAL 6 ALA 8 -1.28422 10 VAL 6 TRP 9 -0.87779 11 ILE 7 TRP 9 -1.30294 12 ILE 7 MET 10 -1.01785 13 ALA 8 MET 10 -1.26053 14 ALA 8 ALA 11 -0.79749 15 TRP 9 ALA 11 -1.13598 16 TRP 9 LYS 12 -0.61088 17 MET 10 LYS 12 -1.06038 18 MET 10 GLU 13 -0.64757 19 ALA 11 GLU 13 -1.07770 20 ALA 11 PHE 14 -0.38427 21 PHE 14 ILE 16 -0.55985 22 ILE 16 ALA 18 -0.88099 23 ILE 16 ALA 19 -0.56656 24 PRO 17 ALA 19 -1.08749 25 PRO 17 VAL 20 -0.84702 26 ALA 18 VAL 20 -1.15314 27 VAL 20 GLY 22 -0.91444 28 VAL 20 THR 23 -0.56368 29 ALA 21 THR 23 -1.22637 30 ALA 21 VAL 24 -0.80439 31 GLY 22 VAL 24 -1.05327 32 GLY 22 LEU 25 -0.73847 33 THR 23 LEU 25 -1.10635 34 THR 23 ASN 26 -0.83789 35 THR 23 VAL 27 -0.33722 36 VAL 24 ASN 26 -1.18943 37 VAL 24 VAL 27 -0.97750 38 VAL 24 VAL 28 -0.30094 39 LEU 25 VAL 27 -1.27019 40 LEU 25 VAL 28 -0.83463 41 ASN 26 VAL 28 -1.06822 42 ASN 26 GLU 29 -0.54569 43 VAL 27 GLU 29 -0.95952 44 VAL 28 ALA 30 -0.75700 45 TRP 33 THR 35 -0.83048 46 TRP 33 THR 36 -0.59543 47 VAL 34 THR 36 -1.22677 48 VAL 34 ILE 37 -0.89503 49 THR 35 ILE 37 -1.19203 50 THR 35 VAL 38 -0.68953 51 THR 36 VAL 38 -1.18379 52 THR 36 SER 39 -0.64716 53 ILE 37 SER 39 -1.10325 54 ILE 37 ILE 40 -0.94411 55 ILE 37 LEU 41 -0.35930 56 VAL 38 ILE 40 -1.31113 57 VAL 38 LEU 41 -0.96600 58 VAL 38 THR 42 -0.30515 59 SER 39 LEU 41 -1.15850 60 SER 39 THR 42 -0.82128 61 ILE 40 THR 42 -1.21408 62 ILE 40 ALA 43 -0.73674 63 LEU 41 ALA 43 -1.06328 64 THR 42 VAL 44 -0.61825 65 VAL 44 GLY 48 -0.67892 66 GLY 45 GLY 47 -1.01182 67 GLY 45 GLY 48 -0.73108 68 SER 46 GLY 48 -0.87884 69 SER 46 LEU 49 -0.50575 70 GLY 47 LEU 49 -0.92070 71 GLY 47 SER 50 -0.67619 72 GLY 47 LEU 51 -0.38661 73 GLY 48 SER 50 -1.09669 74 GLY 48 LEU 51 -0.93816 75 GLY 48 LEU 52 -0.40932 76 LEU 49 LEU 51 -1.14410 77 LEU 49 LEU 52 -0.79307 78 SER 50 LEU 52 -1.07222 79 SER 50 ALA 53 -0.79970 80 LEU 51 ALA 53 -1.23140 81 LEU 51 ALA 54 -0.85967 82 LEU 52 ALA 54 -1.13414 83 LEU 52 ALA 55 -0.74670 84 ALA 53 ALA 55 -1.14297 85 GLY 56 GLU 58 -1.07073 86 GLY 56 SER 59 -0.79384 87 ARG 57 SER 59 -1.22524 88 ARG 57 ILE 60 -0.78259 89 GLU 58 ILE 60 -1.21355 90 GLU 58 LYS 61 -0.72596 91 SER 59 LYS 61 -1.28152 92 SER 59 ALA 62 -0.88897 93 ILE 60 ALA 62 -1.26670 94 ILE 60 TYR 63 -0.82790 95 LYS 61 TYR 63 -1.16054 96 LYS 61 LEU 64 -0.77272 97 ALA 62 LEU 64 -1.23289 98 ALA 62 LYS 65 -0.87512 99 TYR 63 LYS 65 -1.19005 100 TYR 63 LYS 66 -0.75331 101 LEU 64 LYS 66 -1.08529 102 LEU 64 GLU 67 -0.61765 103 LYS 65 GLU 67 -1.06165 104 LYS 65 ILE 68 -0.49473 105 LYS 66 ILE 68 -1.03167 106 LYS 66 LYS 69 -0.50013 107 GLU 67 LYS 69 -1.11677 108 GLU 67 LYS 70 -0.42737 109 ILE 68 LYS 70 -0.86176 Helix 1 1 14 Helix 2 15 20 Helix 3 21 30 Helix 4 33 44 Helix 5 45 55 Helix 6 56 71 UNRES seq: helix 2 15 helix 16 21 helix 22 31 helix 34 45 helix 46 56 helix 57 72 PP contact map: 1 GLY 2 ARG 4 2 GLY 2 ALA 5 3 GLY 2 VAL 6 4 LYS 3 ALA 5 5 LYS 3 VAL 6 6 LYS 3 ILE 7 7 ARG 4 VAL 6 8 ARG 4 ILE 7 9 ARG 4 ALA 8 10 ALA 5 ILE 7 11 ALA 5 ALA 8 12 ALA 5 TRP 9 13 VAL 6 ALA 8 14 VAL 6 TRP 9 15 VAL 6 MET 10 16 ILE 7 TRP 9 17 ILE 7 MET 10 18 ILE 7 ALA 11 19 ALA 8 MET 10 20 ALA 8 ALA 11 21 ALA 8 LYS 12 22 TRP 9 ALA 11 23 TRP 9 LYS 12 24 TRP 9 GLU 13 25 MET 10 LYS 12 26 MET 10 GLU 13 27 MET 10 PHE 14 28 MET 10 ILE 16 29 MET 10 PRO 17 30 ALA 11 GLU 13 31 ALA 11 PHE 14 32 LYS 12 PHE 14 33 PHE 14 ILE 16 34 PHE 14 PRO 17 35 GLY 15 PRO 17 36 GLY 15 ALA 18 37 ILE 16 ALA 18 38 ILE 16 ALA 19 39 ILE 16 VAL 20 40 PRO 17 ALA 19 41 PRO 17 VAL 20 42 ALA 18 VAL 20 43 ALA 19 ALA 21 44 VAL 20 GLY 22 45 VAL 20 THR 23 46 VAL 20 VAL 24 47 ALA 21 THR 23 48 ALA 21 VAL 24 49 ALA 21 LEU 25 50 GLY 22 VAL 24 51 GLY 22 LEU 25 52 GLY 22 ASN 26 53 THR 23 LEU 25 54 THR 23 ASN 26 55 THR 23 VAL 27 56 THR 23 ALA 53 57 VAL 24 ASN 26 58 VAL 24 VAL 27 59 VAL 24 VAL 28 60 LEU 25 VAL 27 61 LEU 25 VAL 28 62 LEU 25 GLU 29 63 ASN 26 VAL 28 64 ASN 26 GLU 29 65 VAL 27 GLU 29 66 VAL 27 ALA 30 67 VAL 28 ALA 30 68 GLU 29 GLY 31 69 ALA 30 GLY 32 70 GLY 31 TRP 33 71 TRP 33 THR 35 72 TRP 33 THR 36 73 TRP 33 ILE 37 74 VAL 34 THR 36 75 VAL 34 ILE 37 76 VAL 34 VAL 38 77 THR 35 ILE 37 78 THR 35 VAL 38 79 THR 35 SER 39 80 THR 36 VAL 38 81 THR 36 SER 39 82 THR 36 ILE 40 83 ILE 37 SER 39 84 ILE 37 ILE 40 85 ILE 37 LEU 41 86 VAL 38 ILE 40 87 VAL 38 LEU 41 88 VAL 38 THR 42 89 SER 39 LEU 41 90 SER 39 THR 42 91 SER 39 ALA 43 92 ILE 40 THR 42 93 ILE 40 ALA 43 94 ILE 40 VAL 44 95 LEU 41 ALA 43 96 LEU 41 VAL 44 97 THR 42 VAL 44 98 VAL 44 SER 46 99 VAL 44 GLY 47 100 VAL 44 GLY 48 101 GLY 45 GLY 47 102 GLY 45 GLY 48 103 GLY 45 LEU 49 104 SER 46 GLY 48 105 SER 46 LEU 49 106 SER 46 SER 50 107 GLY 47 LEU 49 108 GLY 47 SER 50 109 GLY 47 LEU 51 110 GLY 48 SER 50 111 GLY 48 LEU 51 112 GLY 48 LEU 52 113 LEU 49 LEU 51 114 LEU 49 LEU 52 115 LEU 49 ALA 53 116 SER 50 LEU 52 117 SER 50 ALA 53 118 SER 50 ALA 54 119 LEU 51 ALA 53 120 LEU 51 ALA 54 121 LEU 51 ALA 55 122 LEU 52 ALA 54 123 LEU 52 ALA 55 124 ALA 53 ALA 55 125 ALA 55 ARG 57 126 ALA 55 GLU 58 127 ALA 55 SER 59 128 GLY 56 GLU 58 129 GLY 56 SER 59 130 GLY 56 ILE 60 131 ARG 57 SER 59 132 ARG 57 ILE 60 133 ARG 57 LYS 61 134 GLU 58 ILE 60 135 GLU 58 LYS 61 136 GLU 58 ALA 62 137 SER 59 LYS 61 138 SER 59 ALA 62 139 SER 59 TYR 63 140 ILE 60 ALA 62 141 ILE 60 TYR 63 142 ILE 60 LEU 64 143 LYS 61 TYR 63 144 LYS 61 LEU 64 145 LYS 61 LYS 65 146 ALA 62 LEU 64 147 ALA 62 LYS 65 148 ALA 62 LYS 66 149 TYR 63 LYS 65 150 TYR 63 LYS 66 151 TYR 63 GLU 67 152 LEU 64 LYS 66 153 LEU 64 GLU 67 154 LEU 64 ILE 68 155 LYS 65 GLU 67 156 LYS 65 ILE 68 157 LYS 65 LYS 69 158 LYS 66 ILE 68 159 LYS 66 LYS 69 160 LYS 66 LYS 70 161 GLU 67 LYS 69 162 GLU 67 LYS 70 163 ILE 68 LYS 70 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -114.963680098265 VDW energy between peptide-group centers: -45.6890298948044 Electrostatic contacts before pruning: 1 GLY 2 ARG 4 -0.95303 2 GLY 2 ALA 5 -0.60673 3 LYS 3 ALA 5 -1.18771 4 LYS 3 VAL 6 -0.81562 5 ARG 4 VAL 6 -1.14695 6 ARG 4 ILE 7 -0.78971 7 ALA 5 ILE 7 -1.29739 8 ALA 5 ALA 8 -0.82111 9 VAL 6 ALA 8 -1.29100 10 VAL 6 TRP 9 -0.87988 11 ILE 7 TRP 9 -1.30082 12 ILE 7 MET 10 -1.01070 13 ALA 8 MET 10 -1.25950 14 ALA 8 ALA 11 -0.80037 15 TRP 9 ALA 11 -1.13866 16 TRP 9 LYS 12 -0.61591 17 MET 10 LYS 12 -1.06021 18 MET 10 GLU 13 -0.64428 19 ALA 11 GLU 13 -1.07459 20 ALA 11 PHE 14 -0.38593 21 PHE 14 ILE 16 -0.56379 22 ILE 16 ALA 18 -0.80280 23 ILE 16 ALA 19 -0.53370 24 PRO 17 ALA 19 -1.12501 25 PRO 17 VAL 20 -0.81486 26 ALA 18 VAL 20 -1.07718 27 VAL 20 GLY 22 -0.91280 28 VAL 20 THR 23 -0.56534 29 ALA 21 THR 23 -1.22649 30 ALA 21 VAL 24 -0.80764 31 GLY 22 VAL 24 -1.05143 32 GLY 22 LEU 25 -0.73681 33 THR 23 LEU 25 -1.10748 34 THR 23 ASN 26 -0.84142 35 THR 23 VAL 27 -0.33515 36 VAL 24 ASN 26 -1.19836 37 VAL 24 VAL 27 -0.98685 38 VAL 24 VAL 28 -0.30007 39 LEU 25 VAL 27 -1.27691 40 LEU 25 VAL 28 -0.83719 41 ASN 26 VAL 28 -1.06933 42 ASN 26 GLU 29 -0.54488 43 VAL 27 GLU 29 -0.95846 44 VAL 28 ALA 30 -0.75601 45 TRP 33 THR 35 -0.82944 46 TRP 33 THR 36 -0.59483 47 VAL 34 THR 36 -1.22743 48 VAL 34 ILE 37 -0.89320 49 THR 35 ILE 37 -1.18869 50 THR 35 VAL 38 -0.68516 51 THR 36 VAL 38 -1.18120 52 THR 36 SER 39 -0.64739 53 ILE 37 SER 39 -1.10449 54 ILE 37 ILE 40 -0.94510 55 ILE 37 LEU 41 -0.35894 56 VAL 38 ILE 40 -1.30888 57 VAL 38 LEU 41 -0.96008 58 VAL 38 THR 42 -0.30681 59 SER 39 LEU 41 -1.15312 60 SER 39 THR 42 -0.82170 61 ILE 40 THR 42 -1.21442 62 ILE 40 ALA 43 -0.73696 63 LEU 41 ALA 43 -1.05873 64 THR 42 VAL 44 -0.61381 65 VAL 44 GLY 48 -0.68107 66 GLY 45 GLY 47 -1.00931 67 GLY 45 GLY 48 -0.71706 68 SER 46 GLY 48 -0.85786 69 SER 46 LEU 49 -0.48994 70 GLY 47 LEU 49 -0.91802 71 GLY 47 SER 50 -0.67413 72 GLY 47 LEU 51 -0.38381 73 GLY 48 SER 50 -1.09533 74 GLY 48 LEU 51 -0.93850 75 GLY 48 LEU 52 -0.40482 76 LEU 49 LEU 51 -1.15142 77 LEU 49 LEU 52 -0.80026 78 SER 50 LEU 52 -1.07885 79 SER 50 ALA 53 -0.79578 80 LEU 51 ALA 53 -1.22548 81 LEU 51 ALA 54 -0.86149 82 LEU 52 ALA 54 -1.14060 83 LEU 52 ALA 55 -0.74809 84 ALA 53 ALA 55 -1.13452 85 GLY 56 GLU 58 -1.06992 86 GLY 56 SER 59 -0.79425 87 ARG 57 SER 59 -1.22549 88 ARG 57 ILE 60 -0.78159 89 GLU 58 ILE 60 -1.21234 90 GLU 58 LYS 61 -0.72424 91 SER 59 LYS 61 -1.28128 92 SER 59 ALA 62 -0.88888 93 ILE 60 ALA 62 -1.26668 94 ILE 60 TYR 63 -0.82814 95 LYS 61 TYR 63 -1.15975 96 LYS 61 LEU 64 -0.77278 97 ALA 62 LEU 64 -1.23265 98 ALA 62 LYS 65 -0.87535 99 TYR 63 LYS 65 -1.18975 100 TYR 63 LYS 66 -0.75285 101 LEU 64 LYS 66 -1.08493 102 LEU 64 GLU 67 -0.61762 103 LYS 65 GLU 67 -1.06184 104 LYS 65 ILE 68 -0.49474 105 LYS 66 ILE 68 -1.03161 106 LYS 66 LYS 69 -0.50004 107 GLU 67 LYS 69 -1.11686 108 GLU 67 LYS 70 -0.42767 109 ILE 68 LYS 70 -0.86216 Electrostatic contacts after pruning: 1 GLY 2 ARG 4 -0.95303 2 GLY 2 ALA 5 -0.60673 3 LYS 3 ALA 5 -1.18771 4 LYS 3 VAL 6 -0.81562 5 ARG 4 VAL 6 -1.14695 6 ARG 4 ILE 7 -0.78971 7 ALA 5 ILE 7 -1.29739 8 ALA 5 ALA 8 -0.82111 9 VAL 6 ALA 8 -1.29100 10 VAL 6 TRP 9 -0.87988 11 ILE 7 TRP 9 -1.30082 12 ILE 7 MET 10 -1.01070 13 ALA 8 MET 10 -1.25950 14 ALA 8 ALA 11 -0.80037 15 TRP 9 ALA 11 -1.13866 16 TRP 9 LYS 12 -0.61591 17 MET 10 LYS 12 -1.06021 18 MET 10 GLU 13 -0.64428 19 ALA 11 GLU 13 -1.07459 20 ALA 11 PHE 14 -0.38593 21 PHE 14 ILE 16 -0.56379 22 ILE 16 ALA 18 -0.80280 23 ILE 16 ALA 19 -0.53370 24 PRO 17 ALA 19 -1.12501 25 PRO 17 VAL 20 -0.81486 26 ALA 18 VAL 20 -1.07718 27 VAL 20 GLY 22 -0.91280 28 VAL 20 THR 23 -0.56534 29 ALA 21 THR 23 -1.22649 30 ALA 21 VAL 24 -0.80764 31 GLY 22 VAL 24 -1.05143 32 GLY 22 LEU 25 -0.73681 33 THR 23 LEU 25 -1.10748 34 THR 23 ASN 26 -0.84142 35 THR 23 VAL 27 -0.33515 36 VAL 24 ASN 26 -1.19836 37 VAL 24 VAL 27 -0.98685 38 VAL 24 VAL 28 -0.30007 39 LEU 25 VAL 27 -1.27691 40 LEU 25 VAL 28 -0.83719 41 ASN 26 VAL 28 -1.06933 42 ASN 26 GLU 29 -0.54488 43 VAL 27 GLU 29 -0.95846 44 VAL 28 ALA 30 -0.75601 45 TRP 33 THR 35 -0.82944 46 TRP 33 THR 36 -0.59483 47 VAL 34 THR 36 -1.22743 48 VAL 34 ILE 37 -0.89320 49 THR 35 ILE 37 -1.18869 50 THR 35 VAL 38 -0.68516 51 THR 36 VAL 38 -1.18120 52 THR 36 SER 39 -0.64739 53 ILE 37 SER 39 -1.10449 54 ILE 37 ILE 40 -0.94510 55 ILE 37 LEU 41 -0.35894 56 VAL 38 ILE 40 -1.30888 57 VAL 38 LEU 41 -0.96008 58 VAL 38 THR 42 -0.30681 59 SER 39 LEU 41 -1.15312 60 SER 39 THR 42 -0.82170 61 ILE 40 THR 42 -1.21442 62 ILE 40 ALA 43 -0.73696 63 LEU 41 ALA 43 -1.05873 64 THR 42 VAL 44 -0.61381 65 VAL 44 GLY 48 -0.68107 66 GLY 45 GLY 47 -1.00931 67 GLY 45 GLY 48 -0.71706 68 SER 46 GLY 48 -0.85786 69 SER 46 LEU 49 -0.48994 70 GLY 47 LEU 49 -0.91802 71 GLY 47 SER 50 -0.67413 72 GLY 47 LEU 51 -0.38381 73 GLY 48 SER 50 -1.09533 74 GLY 48 LEU 51 -0.93850 75 GLY 48 LEU 52 -0.40482 76 LEU 49 LEU 51 -1.15142 77 LEU 49 LEU 52 -0.80026 78 SER 50 LEU 52 -1.07885 79 SER 50 ALA 53 -0.79578 80 LEU 51 ALA 53 -1.22548 81 LEU 51 ALA 54 -0.86149 82 LEU 52 ALA 54 -1.14060 83 LEU 52 ALA 55 -0.74809 84 ALA 53 ALA 55 -1.13452 85 GLY 56 GLU 58 -1.06992 86 GLY 56 SER 59 -0.79425 87 ARG 57 SER 59 -1.22549 88 ARG 57 ILE 60 -0.78159 89 GLU 58 ILE 60 -1.21234 90 GLU 58 LYS 61 -0.72424 91 SER 59 LYS 61 -1.28128 92 SER 59 ALA 62 -0.88888 93 ILE 60 ALA 62 -1.26668 94 ILE 60 TYR 63 -0.82814 95 LYS 61 TYR 63 -1.15975 96 LYS 61 LEU 64 -0.77278 97 ALA 62 LEU 64 -1.23265 98 ALA 62 LYS 65 -0.87535 99 TYR 63 LYS 65 -1.18975 100 TYR 63 LYS 66 -0.75285 101 LEU 64 LYS 66 -1.08493 102 LEU 64 GLU 67 -0.61762 103 LYS 65 GLU 67 -1.06184 104 LYS 65 ILE 68 -0.49474 105 LYS 66 ILE 68 -1.03161 106 LYS 66 LYS 69 -0.50004 107 GLU 67 LYS 69 -1.11686 108 GLU 67 LYS 70 -0.42767 109 ILE 68 LYS 70 -0.86216 Helix 1 1 14 Helix 2 15 20 Helix 3 21 30 Helix 4 33 44 Helix 5 45 55 Helix 6 56 71 UNRES seq: helix 2 15 helix 16 21 helix 22 31 helix 34 45 helix 46 56 helix 57 72 Virtual-chain energies: EVDW= -2.712517E+02 WEIGHT= 1.000000D+00 (SC-SC) EVDW2= 3.496912E+02 WEIGHT= 7.236400D-01 (SC-p) EES= -1.613958E+02 WEIGHT= 1.108900D+00 (p-p) EBE= -1.625695E+02 WEIGHT= 6.870200D-01 (bending) ESC= -7.049455E+01 WEIGHT= 1.798880D+00 (SC local) ETORS= 5.540373E+01 WEIGHT= 3.056200D-01 (torsional) ETORSD= -9.943373E+00 WEIGHT= 0.000000D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -8.891371E+01 WEIGHT= 1.096160D+00 (multi-body) ECORR5= 1.879222E+02 WEIGHT= 1.745200D-01 (multi-body) ECORR6= -1.496105E+02 WEIGHT= 3.687800D-01 (multi-body) EELLO= -2.094597E+01 WEIGHT= 1.950800D-01 (electrostatic-local) ETURN3= 5.273466E+01 WEIGHT= 0.000000D+00 (turns, 3rd order) ETURN4= -3.447906E+01 WEIGHT= 5.558800D-01 (turns, 4th order) ETURN6= -7.169264E+00 WEIGHT= 1.153900D-01 (turns, 6th order) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) ETOT= -5.626607E+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 GLY 2 0.000 0.000 0.000 0.000 0.000 LYS 3 94.503 0.000 2.541 139.486 -80.136 ARG 4 93.681 61.051 3.020 138.613 -103.400 ALA 5 92.880 47.085 0.743 129.461 -76.259 VAL 6 92.563 37.989 1.410 142.152 -73.080 ILE 7 93.033 39.571 1.776 140.626 -91.313 ALA 8 88.997 41.496 0.743 129.377 -76.246 TRP 9 91.955 44.259 2.605 119.023 -39.953 MET 10 92.152 36.253 2.142 138.105 -92.103 ALA 11 92.223 37.409 0.743 129.389 -76.263 LYS 12 92.240 42.693 2.541 137.749 -100.247 GLU 13 93.218 44.106 2.254 129.593 -91.119 PHE 14 94.329 38.306 2.299 157.438 171.622 GLY 15 128.558 13.824 0.000 0.000 0.000 ILE 16 95.017 -148.059 1.776 136.259 -86.047 PRO 17 92.927 68.271 1.345 100.521 -109.861 ALA 18 92.429 71.908 0.743 129.466 -76.331 ALA 19 92.561 58.176 0.743 129.495 -76.259 VAL 20 92.673 30.674 1.410 142.454 -73.871 ALA 21 93.196 42.327 0.743 129.525 -76.324 GLY 22 92.741 112.715 0.000 0.000 0.000 THR 23 92.112 52.661 1.393 141.667 -73.968 VAL 24 93.549 35.506 1.410 142.270 -73.490 LEU 25 93.872 39.885 1.939 149.799 -124.100 ASN 26 93.689 36.490 1.684 142.079 -131.696 VAL 27 91.632 37.767 1.410 141.386 -73.089 VAL 28 93.121 35.582 1.410 142.163 -74.866 GLU 29 93.780 40.230 2.254 132.892 -91.784 ALA 30 93.004 46.314 0.743 129.477 -76.297 GLY 31 92.589 59.723 0.000 0.000 0.000 GLY 32 126.596 67.268 0.000 0.000 0.000 TRP 33 96.358 -110.797 2.605 157.983 149.145 VAL 34 122.722 61.411 1.410 143.005 -73.854 THR 35 94.119 149.622 1.393 141.855 -74.404 THR 36 94.011 50.652 1.393 141.975 -73.883 ILE 37 93.219 30.850 1.776 136.771 -83.036 VAL 38 89.834 43.650 1.410 142.253 -74.593 SER 39 93.044 44.370 1.150 115.610 -76.485 ILE 40 92.462 41.848 1.776 141.791 -86.649 LEU 41 93.433 30.677 1.939 143.060 -47.534 THR 42 91.290 41.385 1.393 141.570 -74.371 ALA 43 93.718 37.804 0.743 129.696 -76.338 VAL 44 92.844 41.603 1.410 142.912 -74.026 GLY 45 94.450 65.750 0.000 0.000 0.000 SER 46 149.122 -173.677 1.150 116.693 -76.694 GLY 47 96.491 1.297 0.000 0.000 0.000 GLY 48 96.761 24.700 0.000 0.000 0.000 LEU 49 95.174 40.242 1.939 146.293 -41.149 SER 50 94.302 42.436 1.150 116.160 -76.010 LEU 51 94.680 33.146 1.939 144.902 -39.596 LEU 52 93.139 33.308 1.939 144.864 -43.581 ALA 53 92.924 41.785 0.743 129.397 -76.178 ALA 54 92.722 35.613 0.743 129.362 -76.202 ALA 55 92.807 40.046 0.743 129.599 -76.434 GLY 56 92.982 39.697 0.000 0.000 0.000 ARG 57 140.169 160.085 3.020 134.746 160.259 GLU 58 93.427 31.180 2.254 132.472 -90.957 SER 59 93.320 40.583 1.150 115.859 -75.861 ILE 60 92.067 36.306 1.776 141.635 -87.618 LYS 61 89.580 45.820 2.541 137.652 -111.759 ALA 62 92.266 42.625 0.743 129.355 -76.155 TYR 63 92.417 36.262 2.484 136.706 -133.052 LEU 64 91.575 42.826 1.939 146.299 -41.198 LYS 65 92.536 39.284 2.541 139.670 -89.051 LYS 66 93.159 37.230 2.541 136.729 -92.898 GLU 67 92.766 41.810 2.254 128.960 -103.082 ILE 68 93.051 43.207 1.776 139.465 -83.160 LYS 69 90.279 49.974 2.541 136.224 -92.533 LYS 70 93.320 45.572 2.541 136.643 -90.401 LYS 71 94.080 50.262 2.541 139.053 -99.323 D 72 94.195 61.762 0.000 0.000 0.000 SUMSL return code: 4 # of energy evaluations: 387 # of energy evaluations/sec: 20.313 Processor 0 is finishing work. Total time 19.1210340000000 sec