+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : T0149C_dihc.inp
- Output file : T0149C_dihc.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: -7943731. -7943731
- MPI: node= 0 iseed(4)= 0 0 -121
- -13874
- ran_num 0.133483634617512
-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: 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
-GLY 2 -180.0 180.0
-LEU 3 -180.0 180.0
-LEU 4 -180.0 180.0
-PHE 5 -180.0 180.0
-ASN 6 -180.0 180.0
-THR 7 -180.0 180.0
-ASN 8 -180.0 180.0
-GLY 9 -180.0 180.0
-PHE 10 -180.0 180.0
-MET 11 -180.0 180.0
-LEU 12 -180.0 180.0
-GLU 13 -180.0 180.0
-GLU 14 -180.0 180.0
-ASN 15 -180.0 180.0
-VAL 16 -180.0 180.0
-VAL 17 -180.0 180.0
-SER 18 -180.0 180.0
-THR 19 -180.0 180.0
-LYS 20 -180.0 180.0
-PRO 21 -180.0 180.0
-ARG 22 -180.0 180.0
-PHE 23 -180.0 180.0
-HIS 24 -180.0 180.0
-PHE 25 -180.0 180.0
-ILE 26 -180.0 180.0
-ALA 27 -180.0 180.0
-ASP 28 -180.0 180.0
-LYS 29 -180.0 180.0
-GLN 30 -180.0 180.0
-ASN 31 -180.0 180.0
-ASP 32 -180.0 180.0
-ILE 33 -180.0 180.0
-SER 34 -180.0 180.0
-SER 35 -180.0 180.0
-ILE 36 -180.0 180.0
-VAL 37 -180.0 180.0
-VAL 38 -180.0 180.0
-GLU 39 -180.0 180.0
-LEU 40 -180.0 180.0
-ASP 41 -180.0 180.0
-TYR 42 -180.0 180.0
-PRO 43 -180.0 180.0
-VAL 44 -180.0 180.0
-ASP 45 -180.0 180.0
-ILE 46 -180.0 180.0
-SER 47 -180.0 180.0
-GLU 48 -180.0 180.0
-VAL 49 -180.0 180.0
-SER 50 -180.0 180.0
-ARG 51 -180.0 180.0
-VAL 52 -180.0 180.0
-MET 53 -180.0 180.0
-GLU 54 -180.0 180.0
-ASN 55 -180.0 180.0
-LEU 56 -180.0 180.0
-LEU 57 -180.0 180.0
-LEU 58 -180.0 180.0
-GLU 59 -180.0 180.0
-SER 60 -180.0 180.0
-ALA 61 -180.0 180.0
-ASP 62 -180.0 180.0
-LYS 63 -180.0 180.0
-LEU 64 -180.0 180.0
-LEU 65 -180.0 180.0
-ARG 66 -180.0 180.0
-TYR 67 -180.0 180.0
-LYS 68 -180.0 180.0
-GLY 69 -180.0 180.0
-MET 70 -180.0 180.0
-LEU 71 -180.0 180.0
-TRP 72 -180.0 180.0
-ILE 73 -180.0 180.0
-ASP 74 -180.0 180.0
-GLY 75 -180.0 180.0
-GLU 76 -180.0 180.0
-PRO 77 -180.0 180.0
-ASN 78 -180.0 180.0
-ARG 79 -180.0 180.0
-LEU 80 -180.0 180.0
-LEU 81 -180.0 180.0
-PHE 82 -180.0 180.0
-GLN 83 -180.0 180.0
-GLY 84 -180.0 180.0
-VAL 85 -180.0 180.0
-GLN 86 -180.0 180.0
-ARG 87 -180.0 180.0
-LEU 88 -180.0 180.0
-TYR 89 -180.0 180.0
-SER 90 -180.0 180.0
-ALA 91 -180.0 180.0
-ASP 92 -180.0 180.0
-TRP 93 -180.0 180.0
-ASP 94 -180.0 180.0
-ARG 95 -180.0 180.0
-PRO 96 -180.0 180.0
-TRP 97 -180.0 180.0
-GLY 98 -180.0 180.0
-ASP 99 -180.0 180.0
-GLU 100 -180.0 180.0
-LYS 101 -180.0 180.0
-PRO 102 -180.0 180.0
-HIS 103 -180.0 180.0
-SER 104 -180.0 180.0
-THR 105 -180.0 180.0
-MET 106 -180.0 180.0
-VAL 107 -180.0 180.0
-PHE 108 -180.0 180.0
-ILE 109 -180.0 180.0
-GLY 110 -180.0 180.0
-ILE 111 -180.0 180.0
-GLN 112 -180.0 180.0
-LEU 113 -180.0 180.0
-PRO 114 -180.0 180.0
-GLU 115 -180.0 180.0
-GLU 116 -180.0 180.0
-GLU 117 -180.0 180.0
-ILE 118 -180.0 180.0
-ARG 119 -180.0 180.0
-ALA 120 -180.0 180.0
-ALA 121 -180.0 180.0
-PHE 122 -180.0 180.0
-ALA 123 -180.0 180.0
-GLY 124 -180.0 180.0
-LEU 125 -180.0 180.0
-ARG 126 -180.0 180.0
-LYS 127 -180.0 180.0
-D 128 -180.0 180.0
- NZ_START= 2 NZ_END= 127
- 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 0.000 165.479 167.131
-LEU 3 94.524 0.000 1.939 159.116 -7.695
-LEU 4 125.378 147.356 1.939 161.073 -5.801
-PHE 5 120.034 -154.559 2.299 160.397 170.500
-ASN 6 131.140 -161.499 1.684 143.367 115.467
-THR 7 127.891 -173.562 1.393 141.474 -73.965
-ASN 8 93.898 -166.766 1.684 98.581 -79.252
-GLY 9 125.976 61.549 0.000 0.000 0.000
-PHE 10 95.292 -91.505 2.299 108.000 -81.829
-MET 11 111.090 172.469 2.142 148.260 74.899
-LEU 12 90.597 158.439 1.939 115.033 -90.960
-GLU 13 91.836 66.954 2.254 144.689 -54.085
-GLU 14 91.919 41.209 2.254 148.992 -113.479
-ASN 15 91.904 47.909 1.684 117.690 -91.985
-VAL 16 92.619 44.611 1.410 110.993 -102.895
-VAL 17 92.124 47.170 1.410 133.322 -130.042
-SER 18 90.134 41.688 1.150 110.757 -73.703
-THR 19 90.448 74.505 1.393 111.823 -99.184
-LYS 20 94.233 38.673 2.541 117.477 -47.740
-PRO 21 94.003 63.537 1.345 97.415 -73.043
-ARG 22 108.286 -68.201 3.020 134.727 88.207
-PHE 23 153.834 170.600 2.299 126.402 9.518
-HIS 24 107.952 -169.222 2.113 147.350 154.883
-PHE 25 123.795 -159.122 2.299 163.092 98.357
-ILE 26 120.890 -168.102 1.776 149.428 98.912
-ALA 27 118.576 -172.627 0.743 176.438 -84.810
-ASP 28 126.375 -169.054 1.709 127.878 -134.457
-LYS 29 113.307 -162.515 2.541 128.237 -127.930
-GLN 30 109.594 -165.635 2.240 121.787 -102.712
-ASN 31 91.494 -68.721 1.684 143.121 -140.611
-ASP 32 96.761 -17.471 1.709 158.028 -152.193
-ILE 33 120.730 94.316 1.776 139.895 38.579
-SER 34 124.977 -144.776 1.150 127.481 -33.560
-SER 35 124.536 -167.837 1.150 125.439 -146.087
-ILE 36 123.899 -159.881 1.776 169.379 -49.934
-VAL 37 128.251 -177.843 1.410 171.670 177.145
-VAL 38 129.120 -165.600 1.410 160.315 -75.340
-GLU 39 131.239 -173.044 2.254 149.140 167.056
-LEU 40 120.758 -124.023 1.939 169.990 161.591
-ASP 41 144.069 -135.602 1.709 97.481 -91.534
-TYR 42 93.046 38.244 2.484 95.452 -108.818
-PRO 43 113.657 69.301 1.345 99.680 -114.679
-VAL 44 91.786 -78.521 1.410 146.105 -78.648
-ASP 45 93.891 105.330 1.709 114.684 -63.876
-ILE 46 93.223 40.937 1.776 121.037 -112.611
-SER 47 97.032 37.530 1.150 108.338 -84.127
-GLU 48 95.727 31.658 2.254 149.346 -152.329
-VAL 49 92.748 41.331 1.410 130.210 -2.451
-SER 50 93.203 45.332 1.150 104.492 -82.728
-ARG 51 94.679 39.114 3.020 109.561 -87.649
-VAL 52 92.927 37.226 1.410 129.807 -99.849
-MET 53 91.916 45.749 2.142 108.977 -58.726
-GLU 54 91.772 47.630 2.254 119.031 -105.695
-ASN 55 95.772 40.774 1.684 112.055 -77.656
-LEU 56 98.208 30.420 1.939 137.523 -41.700
-LEU 57 93.585 38.296 1.939 147.809 -82.521
-LEU 58 93.190 41.020 1.939 122.952 -103.201
-GLU 59 93.508 46.348 2.254 109.323 -110.960
-SER 60 94.026 36.305 1.150 106.622 -84.757
-ALA 61 92.590 40.133 0.743 127.269 -77.986
-ASP 62 91.023 54.841 1.709 128.056 -143.871
-LYS 63 92.616 58.109 2.541 95.075 -75.223
-LEU 64 108.181 43.106 1.939 146.953 -37.335
-LEU 65 106.230 -75.663 1.939 125.065 -53.758
-ARG 66 140.042 -177.918 3.020 128.286 -174.089
-TYR 67 107.709 -162.560 2.484 151.885 0.124
-LYS 68 135.739 -170.939 2.541 150.169 -91.748
-GLY 69 124.018 -173.842 0.000 0.000 0.000
-MET 70 122.698 -170.500 2.142 128.549 -128.716
-LEU 71 125.986 -171.444 1.939 151.294 -5.602
-TRP 72 131.752 -173.195 2.605 129.634 -92.826
-ILE 73 108.975 -172.244 1.776 142.768 59.741
-ASP 74 122.503 -165.957 1.709 133.016 -150.954
-GLY 75 94.384 -174.797 0.000 0.000 0.000
-GLU 76 96.811 99.905 2.254 149.119 11.945
-PRO 77 94.275 -18.356 1.345 121.924 -137.250
-ASN 78 110.447 -69.708 1.684 141.359 -27.564
-ARG 79 135.112 176.663 3.020 108.781 42.805
-LEU 80 114.741 -175.405 1.939 176.454 6.848
-LEU 81 131.913 -173.804 1.939 140.015 123.200
-PHE 82 111.679 -171.402 2.299 137.927 -128.153
-GLN 83 128.063 -177.253 2.240 139.095 -125.309
-GLY 84 117.296 -167.290 0.000 0.000 0.000
-VAL 85 143.921 -79.774 1.410 123.424 -95.830
-GLN 86 105.411 -28.263 2.240 111.193 -108.749
-ARG 87 93.138 -11.835 3.020 135.637 -139.585
-LEU 88 124.969 116.226 1.939 153.363 -109.881
-TYR 89 132.050 -77.576 2.484 148.087 -27.679
-SER 90 147.523 -162.143 1.150 122.021 -80.901
-ALA 91 127.730 -153.700 0.743 124.272 -169.203
-ASP 92 125.530 -171.106 1.709 120.937 -111.429
-TRP 93 120.250 -166.935 2.605 122.744 156.464
-ASP 94 133.978 -167.748 1.709 148.422 35.392
-ARG 95 125.882 -155.710 3.020 109.962 155.771
-PRO 96 127.864 -169.732 1.345 130.365 -131.209
-TRP 97 139.885 -142.070 2.605 136.093 -124.691
-GLY 98 128.708 154.835 0.000 0.000 0.000
-ASP 99 102.719 -79.500 1.709 141.857 -131.976
-GLU 100 93.290 -8.324 2.254 135.702 -3.005
-LYS 101 121.988 84.925 2.541 106.767 131.359
-PRO 102 118.309 -165.381 1.345 124.475 -133.788
-HIS 103 122.459 -150.703 2.113 119.660 38.805
-SER 104 123.576 -157.092 1.150 141.973 -75.490
-THR 105 130.051 -167.061 1.393 139.615 -85.973
-MET 106 125.813 -155.750 2.142 166.971 -29.017
-VAL 107 131.255 -171.658 1.410 142.264 -84.894
-PHE 108 120.489 -155.935 2.299 128.617 97.641
-ILE 109 148.886 -159.611 1.776 111.854 -87.246
-GLY 110 99.786 -147.385 0.000 0.000 0.000
-ILE 111 154.245 -69.014 1.776 150.333 -104.602
-GLN 112 93.905 -72.446 2.240 135.900 -135.075
-LEU 113 91.629 32.825 1.939 114.632 -141.507
-PRO 114 111.360 44.245 1.345 68.434 -59.097
-GLU 115 94.843 0.409 2.254 144.614 80.250
-GLU 116 88.433 66.490 2.254 109.753 -93.798
-GLU 117 90.370 47.993 2.254 112.230 -57.070
-ILE 118 91.974 44.488 1.776 141.418 -101.459
-ARG 119 91.538 41.181 3.020 150.335 160.362
-ALA 120 90.174 50.898 0.743 131.060 -76.388
-ALA 121 90.293 48.414 0.743 128.162 -76.094
-PHE 122 90.215 45.540 2.299 136.816 -116.954
-ALA 123 90.789 50.907 0.743 127.327 -75.643
-GLY 124 90.790 60.409 0.000 0.000 0.000
-LEU 125 93.217 52.276 1.939 112.643 -70.070
-ARG 126 92.490 79.533 3.020 101.294 91.572
-LYS 127 93.418 170.143 2.541 104.113 -121.933
-D 128 93.040 84.642 0.000 0.000 0.000
- FTORS factor = 50.0000000000000
-> ----------------------EEEEE-------EEEEE------HHHHHHHHHHHHHH-------EEEEEEE--
-> ---EEEE----------------------EEEEEE---HHHHHHHHHHHH---
-> $END
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -5.006488E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 5.467209E+02 WEIGHT= 1.548640D+00 (SC-p)
-EES= -1.067603E+03 WEIGHT= 2.001600D-01 (p-p)
-EBE= -1.962811E+02 WEIGHT= 1.005720D+00 (bending)
-ESC= 4.242914E+02 WEIGHT= 6.764000D-02 (SC local)
-ETORS= 1.025242E+02 WEIGHT= 1.705370D+00 (torsional)
-ETORSD= -1.452032E+01 WEIGHT= 1.244420D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.213162E+02 WEIGHT= 9.158300D-01 (multi-body)
-ECORR5= 2.720249E+02 WEIGHT= 6.070000D-03 (multi-body)
-ECORR6= -3.107746E+02 WEIGHT= 2.316000D-02 (multi-body)
-EELLO= -1.990690E+02 WEIGHT= 1.510830D+00 (electrostatic-local)
-ETURN3= 1.141793E+02 WEIGHT= 2.007640D+00 (turns, 3rd order)
-ETURN4= 9.655725E+01 WEIGHT= 5.345000D-02 (turns, 4th order)
-ETURN6= 2.836933E+01 WEIGHT= 5.282000D-02 (turns, 6th order)
-EDIHC= 4.201207E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -6.064158E+02 (total)
-PP contact map:
- 1 GLY 2 VAL 37
- 2 GLY 2 VAL 38
- 3 LEU 3 ILE 36
- 4 LEU 3 VAL 37
- 5 LEU 3 VAL 38
- 6 LEU 4 SER 35
- 7 LEU 4 ILE 36
- 8 LEU 4 VAL 37
- 9 PHE 5 SER 34
- 10 PHE 5 SER 35
- 11 PHE 5 ILE 36
- 12 ASN 6 ASN 8
- 13 ASN 6 SER 34
- 14 ASN 6 SER 35
- 15 THR 7 GLY 9
- 16 THR 7 ILE 33
- 17 THR 7 SER 34
- 18 ASN 8 PHE 10
- 19 ASN 8 ILE 33
- 20 ASN 8 SER 34
- 21 GLY 9 MET 11
- 22 PHE 10 LEU 12
- 23 PHE 10 GLU 13
- 24 MET 11 GLU 13
- 25 MET 11 GLU 14
- 26 MET 11 ASN 15
- 27 LEU 12 GLU 14
- 28 LEU 12 ASN 15
- 29 LEU 12 VAL 16
- 30 GLU 13 ASN 15
- 31 GLU 13 VAL 16
- 32 GLU 13 VAL 17
- 33 GLU 14 VAL 16
- 34 GLU 14 VAL 17
- 35 ASN 15 VAL 17
- 36 ASN 15 SER 18
- 37 VAL 16 SER 18
- 38 VAL 16 THR 19
- 39 VAL 17 THR 19
- 40 VAL 17 LYS 20
- 41 VAL 17 PRO 21
- 42 VAL 17 ARG 22
- 43 SER 18 LYS 20
- 44 SER 18 PRO 21
- 45 THR 19 PRO 21
- 46 PRO 21 VAL 38
- 47 PRO 21 GLU 39
- 48 ARG 22 VAL 37
- 49 ARG 22 VAL 38
- 50 ARG 22 GLU 39
- 51 ARG 22 MET 70
- 52 ARG 22 LEU 71
- 53 PHE 23 ILE 36
- 54 PHE 23 VAL 37
- 55 PHE 23 VAL 38
- 56 PHE 23 GLY 69
- 57 PHE 23 MET 70
- 58 PHE 23 LEU 71
- 59 HIS 24 SER 35
- 60 HIS 24 ILE 36
- 61 HIS 24 VAL 37
- 62 HIS 24 LYS 68
- 63 HIS 24 GLY 69
- 64 HIS 24 MET 70
- 65 PHE 25 SER 34
- 66 PHE 25 SER 35
- 67 PHE 25 ILE 36
- 68 PHE 25 TYR 67
- 69 PHE 25 LYS 68
- 70 PHE 25 GLY 69
- 71 ILE 26 ILE 33
- 72 ILE 26 SER 34
- 73 ILE 26 SER 35
- 74 ILE 26 ARG 66
- 75 ILE 26 TYR 67
- 76 ILE 26 LYS 68
- 77 ALA 27 ASP 32
- 78 ALA 27 ILE 33
- 79 ALA 27 SER 34
- 80 ALA 27 LEU 65
- 81 ALA 27 ARG 66
- 82 ALA 27 TYR 67
- 83 ASP 28 GLN 30
- 84 ASP 28 ASN 31
- 85 ASP 28 ASP 32
- 86 ASP 28 ILE 33
- 87 ASP 28 LEU 64
- 88 ASP 28 LEU 65
- 89 ASP 28 ARG 66
- 90 LYS 29 ASN 31
- 91 LYS 29 ASP 32
- 92 LYS 29 LEU 64
- 93 LYS 29 LEU 65
- 94 GLN 30 ASP 32
- 95 VAL 38 VAL 44
- 96 GLU 39 ASP 41
- 97 GLU 39 VAL 44
- 98 LEU 40 TYR 42
- 99 LEU 40 PRO 43
-100 LEU 40 VAL 44
-101 ASP 41 PRO 43
-102 TYR 42 VAL 44
-103 PRO 43 ASP 45
-104 PRO 43 ILE 46
-105 PRO 43 SER 47
-106 VAL 44 ILE 46
-107 VAL 44 SER 47
-108 VAL 44 GLU 48
-109 ASP 45 SER 47
-110 ASP 45 GLU 48
-111 ASP 45 VAL 49
-112 ILE 46 GLU 48
-113 ILE 46 VAL 49
-114 ILE 46 SER 50
-115 SER 47 VAL 49
-116 SER 47 SER 50
-117 SER 47 ARG 51
-118 GLU 48 SER 50
-119 GLU 48 ARG 51
-120 GLU 48 VAL 52
-121 VAL 49 ARG 51
-122 VAL 49 VAL 52
-123 VAL 49 MET 53
-124 SER 50 VAL 52
-125 SER 50 MET 53
-126 SER 50 GLU 54
-127 ARG 51 MET 53
-128 ARG 51 GLU 54
-129 ARG 51 ASN 55
-130 VAL 52 GLU 54
-131 VAL 52 ASN 55
-132 VAL 52 LEU 56
-133 MET 53 ASN 55
-134 MET 53 LEU 56
-135 MET 53 LEU 57
-136 GLU 54 LEU 56
-137 GLU 54 LEU 57
-138 GLU 54 LEU 58
-139 ASN 55 LEU 57
-140 ASN 55 LEU 58
-141 ASN 55 GLU 59
-142 LEU 56 LEU 58
-143 LEU 56 GLU 59
-144 LEU 56 SER 60
-145 LEU 57 GLU 59
-146 LEU 57 SER 60
-147 LEU 57 ALA 61
-148 LEU 58 SER 60
-149 LEU 58 ALA 61
-150 GLU 59 ALA 61
-151 GLU 59 ASP 62
-152 SER 60 ASP 62
-153 SER 60 LYS 63
-154 SER 60 LEU 64
-155 ALA 61 LYS 63
-156 ALA 61 LEU 64
-157 ASP 62 LEU 64
-158 TYR 67 GLN 83
-159 LYS 68 LEU 81
-160 LYS 68 PHE 82
-161 LYS 68 GLN 83
-162 GLY 69 LEU 80
-163 GLY 69 LEU 81
-164 GLY 69 PHE 82
-165 MET 70 ARG 79
-166 MET 70 LEU 80
-167 MET 70 LEU 81
-168 LEU 71 ASN 78
-169 LEU 71 ARG 79
-170 LEU 71 LEU 80
-171 TRP 72 PRO 77
-172 TRP 72 ASN 78
-173 TRP 72 ARG 79
-174 ILE 73 GLY 75
-175 ILE 73 GLU 76
-176 ILE 73 PRO 77
-177 ILE 73 ASN 78
-178 ASP 74 GLU 76
-179 ASP 74 PRO 77
-180 GLY 75 PRO 77
-181 GLU 76 TRP 93
-182 GLU 76 ASP 94
-183 PRO 77 ASP 92
-184 PRO 77 TRP 93
-185 PRO 77 ASP 94
-186 ASN 78 ALA 91
-187 ASN 78 ASP 92
-188 ASN 78 TRP 93
-189 ARG 79 SER 90
-190 ARG 79 ALA 91
-191 ARG 79 ASP 92
-192 LEU 80 TYR 89
-193 LEU 80 SER 90
-194 LEU 80 ALA 91
-195 LEU 81 TYR 89
-196 LEU 81 SER 90
-197 PHE 82 LEU 88
-198 PHE 82 TYR 89
-199 PHE 82 GLY 110
-200 GLN 83 VAL 85
-201 GLN 83 GLN 86
-202 GLN 83 ARG 87
-203 GLN 83 GLY 110
-204 GLY 84 GLN 86
-205 GLY 84 GLY 110
-206 GLY 84 ILE 111
-207 VAL 85 ARG 87
-208 VAL 85 ILE 109
-209 VAL 85 GLY 110
-210 VAL 85 ILE 111
-211 VAL 85 GLN 112
-212 GLN 86 ILE 109
-213 GLN 86 GLY 110
-214 ARG 87 PHE 108
-215 ARG 87 ILE 109
-216 LEU 88 VAL 107
-217 LEU 88 PHE 108
-218 LEU 88 ILE 109
-219 TYR 89 MET 106
-220 TYR 89 VAL 107
-221 TYR 89 PHE 108
-222 SER 90 THR 105
-223 SER 90 MET 106
-224 SER 90 VAL 107
-225 ALA 91 SER 104
-226 ALA 91 THR 105
-227 ALA 91 MET 106
-228 ASP 92 HIS 103
-229 ASP 92 SER 104
-230 ASP 92 THR 105
-231 TRP 93 PRO 102
-232 TRP 93 HIS 103
-233 TRP 93 SER 104
-234 ASP 94 LYS 101
-235 ASP 94 PRO 102
-236 ASP 94 HIS 103
-237 ARG 95 GLU 100
-238 ARG 95 LYS 101
-239 ARG 95 PRO 102
-240 PRO 96 GLY 98
-241 PRO 96 ASP 99
-242 PRO 96 GLU 100
-243 PRO 96 LYS 101
-244 TRP 97 ASP 99
-245 TRP 97 GLU 100
-246 GLY 98 GLU 100
-247 PHE 108 LEU 113
-248 ILE 109 ILE 111
-249 ILE 109 GLN 112
-250 ILE 109 LEU 113
-251 ILE 109 PRO 114
-252 GLY 110 GLN 112
-253 GLY 110 LEU 113
-254 GLY 110 PRO 114
-255 GLY 110 GLU 115
-256 ILE 111 LEU 113
-257 ILE 111 PRO 114
-258 ILE 111 GLU 115
-259 GLN 112 PRO 114
-260 GLN 112 GLU 115
-261 LEU 113 GLU 115
-262 LEU 113 GLU 116
-263 PRO 114 GLU 116
-264 PRO 114 GLU 117
-265 PRO 114 ILE 118
-266 GLU 115 GLU 117
-267 GLU 115 ILE 118
-268 GLU 115 ARG 119
-269 GLU 116 ILE 118
-270 GLU 116 ARG 119
-271 GLU 116 ALA 120
-272 GLU 117 ARG 119
-273 GLU 117 ALA 120
-274 GLU 117 ALA 121
-275 ILE 118 ALA 120
-276 ILE 118 ALA 121
-277 ILE 118 PHE 122
-278 ARG 119 ALA 121
-279 ARG 119 PHE 122
-280 ALA 120 PHE 122
-281 ALA 120 ALA 123
-282 ALA 121 ALA 123
-283 ALA 121 GLY 124
-284 PHE 122 GLY 124
-285 PHE 122 LEU 125
-286 ALA 123 LEU 125
-287 GLY 124 ARG 126
- Hairpins:
-
-PRO 21 ARG 22 PHE 23 HIS 24 PHE 25 ILE 26 ALA 27 ASP 28 LYS 29
-GLU 39 VAL 38 VAL 37 ILE 36 SER 35 SER 34 ILE 33 ASP 32 ASN 31
-
-TYR 67 LYS 68 GLY 69 MET 70 LEU 71 TRP 72 ILE 73 ASP 74
-GLN 83 PHE 82 LEU 81 LEU 80 ARG 79 ASN 78 PRO 77 GLU 76
-
-GLU 76 PRO 77 ASN 78 ARG 79 LEU 80 LEU 81 PHE 82 GLN 83 GLY 84
-ASP 94 TRP 93 ASP 92 ALA 91 SER 90 TYR 89 LEU 88 ARG 87 GLN 86
-
-VAL 85 GLN 86 ARG 87 LEU 88 TYR 89 SER 90 ALA 91 ASP 92 TRP 93 ASP 94 ARG 95 PRO 96 TRP 97
-ILE111 GLY110 ILE109 PHE108 VAL107 MET106 THR105 SER104 HIS103 PRO102 LYS101 GLU100 ASP 99
-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: -138.790696735955
- VDW energy between peptide-group centers: -264.392414512063
-
- Electrostatic contacts before pruning:
- 1 GLY 2 VAL 38 -0.34883
- 2 LEU 3 VAL 37 -0.91422
- 3 LEU 4 ILE 36 -1.01485
- 4 PHE 5 SER 35 -1.07724
- 5 ASN 6 SER 34 -0.85894
- 6 THR 7 ILE 33 -0.36905
- 7 THR 7 SER 34 -0.31362
- 8 ASN 8 ILE 33 -0.30164
- 9 PHE 10 LEU 12 -0.72283
- 10 PHE 10 GLU 13 -0.30465
- 11 MET 11 GLU 13 -1.20893
- 12 MET 11 GLU 14 -0.60662
- 13 LEU 12 GLU 14 -1.05541
- 14 LEU 12 ASN 15 -0.52690
- 15 GLU 13 ASN 15 -1.09401
- 16 GLU 13 VAL 16 -0.52298
- 17 GLU 14 VAL 16 -1.02939
- 18 GLU 14 VAL 17 -0.62084
- 19 ASN 15 VAL 17 -1.28121
- 20 VAL 16 SER 18 -0.64247
- 21 VAL 17 THR 19 -1.21252
- 22 VAL 17 LYS 20 -0.31190
- 23 SER 18 LYS 20 -0.62299
- 24 SER 18 PRO 21 -0.31449
- 25 PRO 21 GLU 39 -0.76173
- 26 ARG 22 VAL 38 -1.06556
- 27 ARG 22 GLU 39 -0.44803
- 28 ARG 22 LEU 71 -0.34447
- 29 PHE 23 VAL 37 -1.02140
- 30 PHE 23 MET 70 -0.72995
- 31 HIS 24 ILE 36 -1.09797
- 32 HIS 24 GLY 69 -0.78084
- 33 PHE 25 SER 35 -1.04153
- 34 PHE 25 LYS 68 -0.85223
- 35 ILE 26 SER 34 -1.01828
- 36 ILE 26 TYR 67 -0.93764
- 37 ALA 27 ILE 33 -1.13873
- 38 ALA 27 ARG 66 -1.18932
- 39 ASP 28 ASN 31 -0.30858
- 40 ASP 28 ASP 32 -1.06867
- 41 ASP 28 LEU 65 -0.90598
- 42 LYS 29 ASN 31 -1.36332
- 43 LYS 29 LEU 64 -0.33138
- 44 GLU 39 VAL 44 -0.33434
- 45 PRO 43 ASP 45 -0.86887
- 46 PRO 43 ILE 46 -0.56995
- 47 VAL 44 ILE 46 -0.96431
- 48 VAL 44 SER 47 -0.68246
- 49 VAL 44 GLU 48 -0.35948
- 50 ASP 45 SER 47 -0.94516
- 51 ASP 45 GLU 48 -0.65366
- 52 ILE 46 GLU 48 -0.97733
- 53 ILE 46 VAL 49 -0.54062
- 54 SER 47 VAL 49 -1.01315
- 55 SER 47 SER 50 -0.58755
- 56 GLU 48 SER 50 -1.04392
- 57 GLU 48 ARG 51 -0.71577
- 58 VAL 49 ARG 51 -1.09135
- 59 VAL 49 VAL 52 -0.64277
- 60 SER 50 VAL 52 -1.05458
- 61 SER 50 MET 53 -0.50837
- 62 ARG 51 MET 53 -1.06783
- 63 ARG 51 GLU 54 -0.56190
- 64 VAL 52 GLU 54 -1.02753
- 65 VAL 52 ASN 55 -0.68025
- 66 VAL 52 LEU 56 -0.38567
- 67 MET 53 ASN 55 -0.91029
- 68 MET 53 LEU 56 -0.62312
- 69 GLU 54 LEU 56 -0.88988
- 70 GLU 54 LEU 57 -0.60635
- 71 ASN 55 LEU 57 -1.06016
- 72 ASN 55 LEU 58 -0.53805
- 73 LEU 56 LEU 58 -0.96142
- 74 LEU 56 GLU 59 -0.61117
- 75 LEU 57 GLU 59 -1.11216
- 76 LEU 57 SER 60 -0.75026
- 77 LEU 58 SER 60 -1.08465
- 78 LEU 58 ALA 61 -0.44722
- 79 GLU 59 ALA 61 -0.91669
- 80 SER 60 ASP 62 -0.85014
- 81 ALA 61 LYS 63 -0.55622
- 82 TYR 67 GLN 83 -0.33698
- 83 LYS 68 PHE 82 -0.59878
- 84 GLY 69 LEU 81 -0.70618
- 85 MET 70 LEU 80 -0.76916
- 86 LEU 71 ARG 79 -0.88057
- 87 TRP 72 ASN 78 -1.04257
- 88 ILE 73 PRO 77 -0.71674
- 89 ASP 74 GLU 76 -1.18720
- 90 GLU 76 ASP 94 -0.30298
- 91 PRO 77 TRP 93 -0.93626
- 92 ASN 78 ASP 92 -1.04093
- 93 ARG 79 ALA 91 -1.08233
- 94 LEU 80 SER 90 -0.86365
- 95 LEU 81 TYR 89 -0.67214
- 96 PHE 82 LEU 88 -0.36433
- 97 GLN 83 GLY 110 -0.31811
- 98 GLY 84 GLN 86 -0.86864
- 99 GLY 84 GLY 110 -0.57870
-100 GLN 86 ILE 109 -0.36639
-101 ARG 87 ILE 109 -0.56146
-102 LEU 88 PHE 108 -0.92263
-103 LEU 88 ILE 109 -0.49040
-104 TYR 89 VAL 107 -1.10831
-105 SER 90 MET 106 -1.02064
-106 ALA 91 THR 105 -1.10827
-107 ASP 92 SER 104 -1.10712
-108 TRP 93 HIS 103 -1.16976
-109 ASP 94 PRO 102 -0.90438
-110 ARG 95 LYS 101 -0.91060
-111 PRO 96 GLU 100 -0.44840
-112 TRP 97 ASP 99 -0.99665
-113 ILE 109 LEU 113 -0.58944
-114 GLY 110 GLN 112 -1.28757
-115 GLY 110 LEU 113 -0.49208
-116 GLY 110 PRO 114 -0.54625
-117 ILE 111 PRO 114 -0.33280
-118 ILE 111 GLU 115 -0.53243
-119 GLN 112 GLU 115 -0.40085
-120 LEU 113 GLU 115 -0.70492
-121 PRO 114 GLU 116 -1.10184
-122 PRO 114 GLU 117 -0.58447
-123 GLU 115 GLU 117 -1.20802
-124 GLU 115 ILE 118 -0.72134
-125 GLU 116 ILE 118 -1.22293
-126 GLU 116 ARG 119 -0.58244
-127 GLU 117 ARG 119 -1.08555
-128 GLU 117 ALA 120 -0.49433
-129 ILE 118 ALA 120 -1.21059
-130 ILE 118 ALA 121 -0.62513
-131 ARG 119 ALA 121 -1.28421
-132 ARG 119 PHE 122 -0.56025
-133 ALA 120 PHE 122 -1.11956
-134 ALA 120 ALA 123 -0.30801
-135 ALA 121 ALA 123 -0.87775
-136 PHE 122 GLY 124 -0.95372
-
- Electrostatic contacts after pruning:
- 1 GLY 2 VAL 38 -0.34883
- 2 LEU 3 VAL 37 -0.91422
- 3 LEU 4 ILE 36 -1.01485
- 4 PHE 5 SER 35 -1.07724
- 5 ASN 6 SER 34 -0.85894
- 6 THR 7 ILE 33 -0.36905
- 7 PHE 10 LEU 12 -0.72283
- 8 PHE 10 GLU 13 -0.30465
- 9 MET 11 GLU 13 -1.20893
- 10 MET 11 GLU 14 -0.60662
- 11 LEU 12 GLU 14 -1.05541
- 12 LEU 12 ASN 15 -0.52690
- 13 GLU 13 ASN 15 -1.09401
- 14 GLU 13 VAL 16 -0.52298
- 15 GLU 14 VAL 16 -1.02939
- 16 GLU 14 VAL 17 -0.62084
- 17 ASN 15 VAL 17 -1.28121
- 18 VAL 16 SER 18 -0.64247
- 19 VAL 17 THR 19 -1.21252
- 20 VAL 17 LYS 20 -0.31190
- 21 SER 18 LYS 20 -0.62299
- 22 SER 18 PRO 21 -0.31449
- 23 PRO 21 GLU 39 -0.76173
- 24 ARG 22 VAL 38 -1.06556
- 25 ARG 22 LEU 71 -0.34447
- 26 PHE 23 VAL 37 -1.02140
- 27 PHE 23 MET 70 -0.72995
- 28 HIS 24 ILE 36 -1.09797
- 29 HIS 24 GLY 69 -0.78084
- 30 PHE 25 SER 35 -1.04153
- 31 PHE 25 LYS 68 -0.85223
- 32 ILE 26 SER 34 -1.01828
- 33 ILE 26 TYR 67 -0.93764
- 34 ALA 27 ILE 33 -1.13873
- 35 ALA 27 ARG 66 -1.18932
- 36 ASP 28 ASP 32 -1.06867
- 37 ASP 28 LEU 65 -0.90598
- 38 LYS 29 ASN 31 -1.36332
- 39 LYS 29 LEU 64 -0.33138
- 40 GLU 39 VAL 44 -0.33434
- 41 PRO 43 ASP 45 -0.86887
- 42 PRO 43 ILE 46 -0.56995
- 43 VAL 44 ILE 46 -0.96431
- 44 VAL 44 SER 47 -0.68246
- 45 VAL 44 GLU 48 -0.35948
- 46 ASP 45 SER 47 -0.94516
- 47 ASP 45 GLU 48 -0.65366
- 48 ILE 46 GLU 48 -0.97733
- 49 ILE 46 VAL 49 -0.54062
- 50 SER 47 VAL 49 -1.01315
- 51 SER 47 SER 50 -0.58755
- 52 GLU 48 SER 50 -1.04392
- 53 GLU 48 ARG 51 -0.71577
- 54 VAL 49 ARG 51 -1.09135
- 55 VAL 49 VAL 52 -0.64277
- 56 SER 50 VAL 52 -1.05458
- 57 SER 50 MET 53 -0.50837
- 58 ARG 51 MET 53 -1.06783
- 59 ARG 51 GLU 54 -0.56190
- 60 VAL 52 GLU 54 -1.02753
- 61 VAL 52 ASN 55 -0.68025
- 62 VAL 52 LEU 56 -0.38567
- 63 MET 53 ASN 55 -0.91029
- 64 MET 53 LEU 56 -0.62312
- 65 GLU 54 LEU 56 -0.88988
- 66 GLU 54 LEU 57 -0.60635
- 67 ASN 55 LEU 57 -1.06016
- 68 ASN 55 LEU 58 -0.53805
- 69 LEU 56 LEU 58 -0.96142
- 70 LEU 56 GLU 59 -0.61117
- 71 LEU 57 GLU 59 -1.11216
- 72 LEU 57 SER 60 -0.75026
- 73 LEU 58 SER 60 -1.08465
- 74 LEU 58 ALA 61 -0.44722
- 75 GLU 59 ALA 61 -0.91669
- 76 SER 60 ASP 62 -0.85014
- 77 ALA 61 LYS 63 -0.55622
- 78 TYR 67 GLN 83 -0.33698
- 79 LYS 68 PHE 82 -0.59878
- 80 GLY 69 LEU 81 -0.70618
- 81 MET 70 LEU 80 -0.76916
- 82 LEU 71 ARG 79 -0.88057
- 83 TRP 72 ASN 78 -1.04257
- 84 ILE 73 PRO 77 -0.71674
- 85 ASP 74 GLU 76 -1.18720
- 86 GLU 76 ASP 94 -0.30298
- 87 PRO 77 TRP 93 -0.93626
- 88 ASN 78 ASP 92 -1.04093
- 89 ARG 79 ALA 91 -1.08233
- 90 LEU 80 SER 90 -0.86365
- 91 LEU 81 TYR 89 -0.67214
- 92 PHE 82 LEU 88 -0.36433
- 93 GLY 84 GLN 86 -0.86864
- 94 GLY 84 GLY 110 -0.57870
- 95 ARG 87 ILE 109 -0.56146
- 96 LEU 88 PHE 108 -0.92263
- 97 TYR 89 VAL 107 -1.10831
- 98 SER 90 MET 106 -1.02064
- 99 ALA 91 THR 105 -1.10827
-100 ASP 92 SER 104 -1.10712
-101 TRP 93 HIS 103 -1.16976
-102 ASP 94 PRO 102 -0.90438
-103 ARG 95 LYS 101 -0.91060
-104 PRO 96 GLU 100 -0.44840
-105 TRP 97 ASP 99 -0.99665
-106 ILE 109 LEU 113 -0.58944
-107 GLY 110 GLN 112 -1.28757
-108 GLY 110 PRO 114 -0.54625
-109 ILE 111 PRO 114 -0.33280
-110 ILE 111 GLU 115 -0.53243
-111 LEU 113 GLU 115 -0.70492
-112 PRO 114 GLU 116 -1.10184
-113 PRO 114 GLU 117 -0.58447
-114 GLU 115 GLU 117 -1.20802
-115 GLU 115 ILE 118 -0.72134
-116 GLU 116 ILE 118 -1.22293
-117 GLU 116 ARG 119 -0.58244
-118 GLU 117 ARG 119 -1.08555
-119 GLU 117 ALA 120 -0.49433
-120 ILE 118 ALA 120 -1.21059
-121 ILE 118 ALA 121 -0.62513
-122 ARG 119 ALA 121 -1.28421
-123 ARG 119 PHE 122 -0.56025
-124 ALA 120 PHE 122 -1.11956
-125 ALA 120 ALA 123 -0.30801
-126 ALA 121 ALA 123 -0.87775
-127 PHE 122 GLY 124 -0.95372
-antiparallel beta 1 1 7 38 32
-antiparallel beta 2 20 29 39 30
-antiparallel beta 3 21 29 71 63
-antiparallel beta 4 66 74 83 75
-antiparallel beta 5 75 82 94 87
-antiparallel beta 6 86 97 109 98
-Helix 1 10 18
-Helix 2 43 62
-Helix 3 110 115
-Helix 4 116 124
- UNRES seq:
- beta 2 8 39 33
- beta 21 30 40 31
- beta 22 30 72 64
- beta 67 75 84 76
- beta 76 83 95 88
- beta 87 98 110 99
- helix 11 19
- helix 44 63
- helix 111 116
- helix 117 125
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-PP contact map:
- 1 GLY 2 VAL 37
- 2 GLY 2 VAL 38
- 3 LEU 3 ILE 36
- 4 LEU 3 VAL 37
- 5 LEU 3 VAL 38
- 6 LEU 4 SER 35
- 7 LEU 4 ILE 36
- 8 LEU 4 VAL 37
- 9 PHE 5 SER 34
- 10 PHE 5 SER 35
- 11 PHE 5 ILE 36
- 12 ASN 6 ASN 8
- 13 ASN 6 SER 34
- 14 ASN 6 SER 35
- 15 THR 7 GLY 9
- 16 THR 7 ILE 33
- 17 THR 7 SER 34
- 18 ASN 8 PHE 10
- 19 ASN 8 ILE 33
- 20 ASN 8 SER 34
- 21 GLY 9 MET 11
- 22 PHE 10 LEU 12
- 23 PHE 10 GLU 13
- 24 MET 11 GLU 13
- 25 MET 11 GLU 14
- 26 MET 11 ASN 15
- 27 LEU 12 GLU 14
- 28 LEU 12 ASN 15
- 29 LEU 12 VAL 16
- 30 GLU 13 ASN 15
- 31 GLU 13 VAL 16
- 32 GLU 13 VAL 17
- 33 GLU 14 VAL 16
- 34 GLU 14 VAL 17
- 35 ASN 15 VAL 17
- 36 ASN 15 SER 18
- 37 VAL 16 SER 18
- 38 VAL 16 THR 19
- 39 VAL 17 THR 19
- 40 VAL 17 LYS 20
- 41 VAL 17 PRO 21
- 42 VAL 17 ARG 22
- 43 SER 18 LYS 20
- 44 SER 18 PRO 21
- 45 THR 19 PRO 21
- 46 PRO 21 VAL 38
- 47 PRO 21 GLU 39
- 48 ARG 22 VAL 37
- 49 ARG 22 VAL 38
- 50 ARG 22 GLU 39
- 51 ARG 22 MET 70
- 52 ARG 22 LEU 71
- 53 PHE 23 ILE 36
- 54 PHE 23 VAL 37
- 55 PHE 23 VAL 38
- 56 PHE 23 GLY 69
- 57 PHE 23 MET 70
- 58 PHE 23 LEU 71
- 59 HIS 24 SER 35
- 60 HIS 24 ILE 36
- 61 HIS 24 VAL 37
- 62 HIS 24 LYS 68
- 63 HIS 24 GLY 69
- 64 HIS 24 MET 70
- 65 PHE 25 SER 34
- 66 PHE 25 SER 35
- 67 PHE 25 ILE 36
- 68 PHE 25 TYR 67
- 69 PHE 25 LYS 68
- 70 PHE 25 GLY 69
- 71 ILE 26 ILE 33
- 72 ILE 26 SER 34
- 73 ILE 26 SER 35
- 74 ILE 26 ARG 66
- 75 ILE 26 TYR 67
- 76 ILE 26 LYS 68
- 77 ALA 27 ASP 32
- 78 ALA 27 ILE 33
- 79 ALA 27 SER 34
- 80 ALA 27 LEU 65
- 81 ALA 27 ARG 66
- 82 ALA 27 TYR 67
- 83 ASP 28 GLN 30
- 84 ASP 28 ASN 31
- 85 ASP 28 ASP 32
- 86 ASP 28 ILE 33
- 87 ASP 28 LEU 64
- 88 ASP 28 LEU 65
- 89 ASP 28 ARG 66
- 90 LYS 29 ASN 31
- 91 LYS 29 ASP 32
- 92 LYS 29 LEU 64
- 93 LYS 29 LEU 65
- 94 GLN 30 ASP 32
- 95 VAL 38 VAL 44
- 96 GLU 39 ASP 41
- 97 GLU 39 VAL 44
- 98 LEU 40 TYR 42
- 99 LEU 40 PRO 43
-100 LEU 40 VAL 44
-101 ASP 41 PRO 43
-102 TYR 42 VAL 44
-103 PRO 43 ASP 45
-104 PRO 43 ILE 46
-105 PRO 43 SER 47
-106 VAL 44 ILE 46
-107 VAL 44 SER 47
-108 VAL 44 GLU 48
-109 ASP 45 SER 47
-110 ASP 45 GLU 48
-111 ASP 45 VAL 49
-112 ILE 46 GLU 48
-113 ILE 46 VAL 49
-114 ILE 46 SER 50
-115 SER 47 VAL 49
-116 SER 47 SER 50
-117 SER 47 ARG 51
-118 GLU 48 SER 50
-119 GLU 48 ARG 51
-120 GLU 48 VAL 52
-121 VAL 49 ARG 51
-122 VAL 49 VAL 52
-123 VAL 49 MET 53
-124 SER 50 VAL 52
-125 SER 50 MET 53
-126 SER 50 GLU 54
-127 ARG 51 MET 53
-128 ARG 51 GLU 54
-129 ARG 51 ASN 55
-130 VAL 52 GLU 54
-131 VAL 52 ASN 55
-132 VAL 52 LEU 56
-133 MET 53 ASN 55
-134 MET 53 LEU 56
-135 MET 53 LEU 57
-136 GLU 54 LEU 56
-137 GLU 54 LEU 57
-138 GLU 54 LEU 58
-139 ASN 55 LEU 57
-140 ASN 55 LEU 58
-141 ASN 55 GLU 59
-142 LEU 56 LEU 58
-143 LEU 56 GLU 59
-144 LEU 56 SER 60
-145 LEU 57 GLU 59
-146 LEU 57 SER 60
-147 LEU 57 ALA 61
-148 LEU 58 SER 60
-149 LEU 58 ALA 61
-150 GLU 59 ALA 61
-151 GLU 59 ASP 62
-152 SER 60 ASP 62
-153 SER 60 LYS 63
-154 SER 60 LEU 64
-155 ALA 61 LYS 63
-156 ALA 61 LEU 64
-157 ASP 62 LEU 64
-158 TYR 67 GLN 83
-159 LYS 68 LEU 81
-160 LYS 68 PHE 82
-161 LYS 68 GLN 83
-162 GLY 69 LEU 80
-163 GLY 69 LEU 81
-164 GLY 69 PHE 82
-165 MET 70 ARG 79
-166 MET 70 LEU 80
-167 MET 70 LEU 81
-168 LEU 71 ASN 78
-169 LEU 71 ARG 79
-170 LEU 71 LEU 80
-171 TRP 72 PRO 77
-172 TRP 72 ASN 78
-173 TRP 72 ARG 79
-174 ILE 73 GLY 75
-175 ILE 73 GLU 76
-176 ILE 73 PRO 77
-177 ILE 73 ASN 78
-178 ASP 74 GLU 76
-179 ASP 74 PRO 77
-180 GLY 75 PRO 77
-181 GLU 76 TRP 93
-182 GLU 76 ASP 94
-183 PRO 77 ASP 92
-184 PRO 77 TRP 93
-185 PRO 77 ASP 94
-186 ASN 78 ALA 91
-187 ASN 78 ASP 92
-188 ASN 78 TRP 93
-189 ARG 79 SER 90
-190 ARG 79 ALA 91
-191 ARG 79 ASP 92
-192 LEU 80 TYR 89
-193 LEU 80 SER 90
-194 LEU 80 ALA 91
-195 LEU 81 TYR 89
-196 LEU 81 SER 90
-197 PHE 82 LEU 88
-198 PHE 82 TYR 89
-199 PHE 82 GLY 110
-200 GLN 83 VAL 85
-201 GLN 83 GLN 86
-202 GLN 83 ARG 87
-203 GLN 83 GLY 110
-204 GLY 84 GLN 86
-205 GLY 84 GLY 110
-206 GLY 84 ILE 111
-207 VAL 85 ARG 87
-208 VAL 85 ILE 109
-209 VAL 85 GLY 110
-210 VAL 85 ILE 111
-211 VAL 85 GLN 112
-212 GLN 86 ILE 109
-213 GLN 86 GLY 110
-214 ARG 87 PHE 108
-215 ARG 87 ILE 109
-216 LEU 88 VAL 107
-217 LEU 88 PHE 108
-218 LEU 88 ILE 109
-219 TYR 89 MET 106
-220 TYR 89 VAL 107
-221 TYR 89 PHE 108
-222 SER 90 THR 105
-223 SER 90 MET 106
-224 SER 90 VAL 107
-225 ALA 91 SER 104
-226 ALA 91 THR 105
-227 ALA 91 MET 106
-228 ASP 92 HIS 103
-229 ASP 92 SER 104
-230 ASP 92 THR 105
-231 TRP 93 PRO 102
-232 TRP 93 HIS 103
-233 TRP 93 SER 104
-234 ASP 94 LYS 101
-235 ASP 94 PRO 102
-236 ASP 94 HIS 103
-237 ARG 95 GLU 100
-238 ARG 95 LYS 101
-239 ARG 95 PRO 102
-240 PRO 96 GLY 98
-241 PRO 96 ASP 99
-242 PRO 96 GLU 100
-243 PRO 96 LYS 101
-244 TRP 97 ASP 99
-245 TRP 97 GLU 100
-246 GLY 98 GLU 100
-247 PHE 108 LEU 113
-248 ILE 109 ILE 111
-249 ILE 109 GLN 112
-250 ILE 109 LEU 113
-251 ILE 109 PRO 114
-252 GLY 110 GLN 112
-253 GLY 110 LEU 113
-254 GLY 110 PRO 114
-255 GLY 110 GLU 115
-256 ILE 111 LEU 113
-257 ILE 111 PRO 114
-258 ILE 111 GLU 115
-259 GLN 112 PRO 114
-260 GLN 112 GLU 115
-261 LEU 113 GLU 115
-262 LEU 113 GLU 116
-263 PRO 114 GLU 116
-264 PRO 114 GLU 117
-265 PRO 114 ILE 118
-266 GLU 115 GLU 117
-267 GLU 115 ILE 118
-268 GLU 115 ARG 119
-269 GLU 116 ILE 118
-270 GLU 116 ARG 119
-271 GLU 116 ALA 120
-272 GLU 117 ARG 119
-273 GLU 117 ALA 120
-274 GLU 117 ALA 121
-275 ILE 118 ALA 120
-276 ILE 118 ALA 121
-277 ILE 118 PHE 122
-278 ARG 119 ALA 121
-279 ARG 119 PHE 122
-280 ALA 120 PHE 122
-281 ALA 120 ALA 123
-282 ALA 121 ALA 123
-283 ALA 121 GLY 124
-284 PHE 122 GLY 124
-285 PHE 122 LEU 125
-286 ALA 123 LEU 125
-287 GLY 124 ARG 126
- Hairpins:
-
-PRO 21 ARG 22 PHE 23 HIS 24 PHE 25 ILE 26 ALA 27 ASP 28 LYS 29
-GLU 39 VAL 38 VAL 37 ILE 36 SER 35 SER 34 ILE 33 ASP 32 ASN 31
-
-TYR 67 LYS 68 GLY 69 MET 70 LEU 71 TRP 72 ILE 73 ASP 74
-GLN 83 PHE 82 LEU 81 LEU 80 ARG 79 ASN 78 PRO 77 GLU 76
-
-GLU 76 PRO 77 ASN 78 ARG 79 LEU 80 LEU 81 PHE 82 GLN 83 GLY 84
-ASP 94 TRP 93 ASP 92 ALA 91 SER 90 TYR 89 LEU 88 ARG 87 GLN 86
-
-VAL 85 GLN 86 ARG 87 LEU 88 TYR 89 SER 90 ALA 91 ASP 92 TRP 93 ASP 94 ARG 95 PRO 96 TRP 97
-ILE111 GLY110 ILE109 PHE108 VAL107 MET106 THR105 SER104 HIS103 PRO102 LYS101 GLU100 ASP 99
-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: -138.789988695844
- VDW energy between peptide-group centers: -264.392689417150
-
- Electrostatic contacts before pruning:
- 1 GLY 2 VAL 38 -0.34879
- 2 LEU 3 VAL 37 -0.91420
- 3 LEU 4 ILE 36 -1.01483
- 4 PHE 5 SER 35 -1.07727
- 5 ASN 6 SER 34 -0.85901
- 6 THR 7 ILE 33 -0.36908
- 7 THR 7 SER 34 -0.31364
- 8 ASN 8 ILE 33 -0.30160
- 9 PHE 10 LEU 12 -0.72281
- 10 PHE 10 GLU 13 -0.30464
- 11 MET 11 GLU 13 -1.20894
- 12 MET 11 GLU 14 -0.60661
- 13 LEU 12 GLU 14 -1.05538
- 14 LEU 12 ASN 15 -0.52687
- 15 GLU 13 ASN 15 -1.09397
- 16 GLU 13 VAL 16 -0.52296
- 17 GLU 14 VAL 16 -1.02936
- 18 GLU 14 VAL 17 -0.62084
- 19 ASN 15 VAL 17 -1.28121
- 20 VAL 16 SER 18 -0.64246
- 21 VAL 17 THR 19 -1.21248
- 22 VAL 17 LYS 20 -0.31188
- 23 SER 18 LYS 20 -0.62295
- 24 SER 18 PRO 21 -0.31447
- 25 PRO 21 GLU 39 -0.76158
- 26 ARG 22 VAL 38 -1.06550
- 27 ARG 22 GLU 39 -0.44812
- 28 ARG 22 LEU 71 -0.34441
- 29 PHE 23 VAL 37 -1.02139
- 30 PHE 23 MET 70 -0.72987
- 31 HIS 24 ILE 36 -1.09794
- 32 HIS 24 GLY 69 -0.78080
- 33 PHE 25 SER 35 -1.04153
- 34 PHE 25 LYS 68 -0.85219
- 35 ILE 26 SER 34 -1.01831
- 36 ILE 26 TYR 67 -0.93761
- 37 ALA 27 ILE 33 -1.13876
- 38 ALA 27 ARG 66 -1.18934
- 39 ASP 28 ASN 31 -0.30860
- 40 ASP 28 ASP 32 -1.06869
- 41 ASP 28 LEU 65 -0.90598
- 42 LYS 29 ASN 31 -1.36334
- 43 LYS 29 LEU 64 -0.33139
- 44 GLU 39 VAL 44 -0.33441
- 45 PRO 43 ASP 45 -0.86863
- 46 PRO 43 ILE 46 -0.57001
- 47 VAL 44 ILE 46 -0.96414
- 48 VAL 44 SER 47 -0.68245
- 49 VAL 44 GLU 48 -0.35974
- 50 ASP 45 SER 47 -0.94490
- 51 ASP 45 GLU 48 -0.65354
- 52 ILE 46 GLU 48 -0.97731
- 53 ILE 46 VAL 49 -0.54066
- 54 SER 47 VAL 49 -1.01317
- 55 SER 47 SER 50 -0.58761
- 56 GLU 48 SER 50 -1.04400
- 57 GLU 48 ARG 51 -0.71579
- 58 VAL 49 ARG 51 -1.09137
- 59 VAL 49 VAL 52 -0.64273
- 60 SER 50 VAL 52 -1.05461
- 61 SER 50 MET 53 -0.50836
- 62 ARG 51 MET 53 -1.06784
- 63 ARG 51 GLU 54 -0.56190
- 64 VAL 52 GLU 54 -1.02752
- 65 VAL 52 ASN 55 -0.68022
- 66 VAL 52 LEU 56 -0.38562
- 67 MET 53 ASN 55 -0.91026
- 68 MET 53 LEU 56 -0.62307
- 69 GLU 54 LEU 56 -0.88988
- 70 GLU 54 LEU 57 -0.60637
- 71 ASN 55 LEU 57 -1.06019
- 72 ASN 55 LEU 58 -0.53807
- 73 LEU 56 LEU 58 -0.96139
- 74 LEU 56 GLU 59 -0.61112
- 75 LEU 57 GLU 59 -1.11213
- 76 LEU 57 SER 60 -0.75025
- 77 LEU 58 SER 60 -1.08467
- 78 LEU 58 ALA 61 -0.44724
- 79 GLU 59 ALA 61 -0.91672
- 80 SER 60 ASP 62 -0.85017
- 81 ALA 61 LYS 63 -0.55619
- 82 TYR 67 GLN 83 -0.33692
- 83 LYS 68 PHE 82 -0.59878
- 84 GLY 69 LEU 81 -0.70619
- 85 MET 70 LEU 80 -0.76917
- 86 LEU 71 ARG 79 -0.88060
- 87 TRP 72 ASN 78 -1.04263
- 88 ILE 73 PRO 77 -0.71684
- 89 ASP 74 GLU 76 -1.18732
- 90 GLU 76 ASP 94 -0.30298
- 91 PRO 77 TRP 93 -0.93626
- 92 ASN 78 ASP 92 -1.04096
- 93 ARG 79 ALA 91 -1.08238
- 94 LEU 80 SER 90 -0.86366
- 95 LEU 81 TYR 89 -0.67218
- 96 PHE 82 LEU 88 -0.36434
- 97 GLN 83 GLY 110 -0.31808
- 98 GLY 84 GLN 86 -0.86862
- 99 GLY 84 GLY 110 -0.57868
-100 GLN 86 ILE 109 -0.36643
-101 ARG 87 ILE 109 -0.56147
-102 LEU 88 PHE 108 -0.92261
-103 LEU 88 ILE 109 -0.49039
-104 TYR 89 VAL 107 -1.10826
-105 SER 90 MET 106 -1.02058
-106 ALA 91 THR 105 -1.10821
-107 ASP 92 SER 104 -1.10708
-108 TRP 93 HIS 103 -1.16975
-109 ASP 94 PRO 102 -0.90441
-110 ARG 95 LYS 101 -0.91065
-111 PRO 96 GLU 100 -0.44842
-112 TRP 97 ASP 99 -0.99666
-113 ILE 109 LEU 113 -0.58944
-114 GLY 110 GLN 112 -1.28751
-115 GLY 110 LEU 113 -0.49202
-116 GLY 110 PRO 114 -0.54626
-117 ILE 111 PRO 114 -0.33273
-118 ILE 111 GLU 115 -0.53254
-119 GLN 112 GLU 115 -0.40085
-120 LEU 113 GLU 115 -0.70496
-121 PRO 114 GLU 116 -1.10185
-122 PRO 114 GLU 117 -0.58444
-123 GLU 115 GLU 117 -1.20811
-124 GLU 115 ILE 118 -0.72125
-125 GLU 116 ILE 118 -1.22292
-126 GLU 116 ARG 119 -0.58244
-127 GLU 117 ARG 119 -1.08563
-128 GLU 117 ALA 120 -0.49441
-129 ILE 118 ALA 120 -1.21063
-130 ILE 118 ALA 121 -0.62512
-131 ARG 119 ALA 121 -1.28420
-132 ARG 119 PHE 122 -0.56012
-133 ALA 120 PHE 122 -1.11949
-134 ALA 120 ALA 123 -0.30793
-135 ALA 121 ALA 123 -0.87772
-136 PHE 122 GLY 124 -0.95359
-
- Electrostatic contacts after pruning:
- 1 GLY 2 VAL 38 -0.34879
- 2 LEU 3 VAL 37 -0.91420
- 3 LEU 4 ILE 36 -1.01483
- 4 PHE 5 SER 35 -1.07727
- 5 ASN 6 SER 34 -0.85901
- 6 THR 7 ILE 33 -0.36908
- 7 PHE 10 LEU 12 -0.72281
- 8 PHE 10 GLU 13 -0.30464
- 9 MET 11 GLU 13 -1.20894
- 10 MET 11 GLU 14 -0.60661
- 11 LEU 12 GLU 14 -1.05538
- 12 LEU 12 ASN 15 -0.52687
- 13 GLU 13 ASN 15 -1.09397
- 14 GLU 13 VAL 16 -0.52296
- 15 GLU 14 VAL 16 -1.02936
- 16 GLU 14 VAL 17 -0.62084
- 17 ASN 15 VAL 17 -1.28121
- 18 VAL 16 SER 18 -0.64246
- 19 VAL 17 THR 19 -1.21248
- 20 VAL 17 LYS 20 -0.31188
- 21 SER 18 LYS 20 -0.62295
- 22 SER 18 PRO 21 -0.31447
- 23 PRO 21 GLU 39 -0.76158
- 24 ARG 22 VAL 38 -1.06550
- 25 ARG 22 LEU 71 -0.34441
- 26 PHE 23 VAL 37 -1.02139
- 27 PHE 23 MET 70 -0.72987
- 28 HIS 24 ILE 36 -1.09794
- 29 HIS 24 GLY 69 -0.78080
- 30 PHE 25 SER 35 -1.04153
- 31 PHE 25 LYS 68 -0.85219
- 32 ILE 26 SER 34 -1.01831
- 33 ILE 26 TYR 67 -0.93761
- 34 ALA 27 ILE 33 -1.13876
- 35 ALA 27 ARG 66 -1.18934
- 36 ASP 28 ASP 32 -1.06869
- 37 ASP 28 LEU 65 -0.90598
- 38 LYS 29 ASN 31 -1.36334
- 39 LYS 29 LEU 64 -0.33139
- 40 GLU 39 VAL 44 -0.33441
- 41 PRO 43 ASP 45 -0.86863
- 42 PRO 43 ILE 46 -0.57001
- 43 VAL 44 ILE 46 -0.96414
- 44 VAL 44 SER 47 -0.68245
- 45 VAL 44 GLU 48 -0.35974
- 46 ASP 45 SER 47 -0.94490
- 47 ASP 45 GLU 48 -0.65354
- 48 ILE 46 GLU 48 -0.97731
- 49 ILE 46 VAL 49 -0.54066
- 50 SER 47 VAL 49 -1.01317
- 51 SER 47 SER 50 -0.58761
- 52 GLU 48 SER 50 -1.04400
- 53 GLU 48 ARG 51 -0.71579
- 54 VAL 49 ARG 51 -1.09137
- 55 VAL 49 VAL 52 -0.64273
- 56 SER 50 VAL 52 -1.05461
- 57 SER 50 MET 53 -0.50836
- 58 ARG 51 MET 53 -1.06784
- 59 ARG 51 GLU 54 -0.56190
- 60 VAL 52 GLU 54 -1.02752
- 61 VAL 52 ASN 55 -0.68022
- 62 VAL 52 LEU 56 -0.38562
- 63 MET 53 ASN 55 -0.91026
- 64 MET 53 LEU 56 -0.62307
- 65 GLU 54 LEU 56 -0.88988
- 66 GLU 54 LEU 57 -0.60637
- 67 ASN 55 LEU 57 -1.06019
- 68 ASN 55 LEU 58 -0.53807
- 69 LEU 56 LEU 58 -0.96139
- 70 LEU 56 GLU 59 -0.61112
- 71 LEU 57 GLU 59 -1.11213
- 72 LEU 57 SER 60 -0.75025
- 73 LEU 58 SER 60 -1.08467
- 74 LEU 58 ALA 61 -0.44724
- 75 GLU 59 ALA 61 -0.91672
- 76 SER 60 ASP 62 -0.85017
- 77 ALA 61 LYS 63 -0.55619
- 78 TYR 67 GLN 83 -0.33692
- 79 LYS 68 PHE 82 -0.59878
- 80 GLY 69 LEU 81 -0.70619
- 81 MET 70 LEU 80 -0.76917
- 82 LEU 71 ARG 79 -0.88060
- 83 TRP 72 ASN 78 -1.04263
- 84 ILE 73 PRO 77 -0.71684
- 85 ASP 74 GLU 76 -1.18732
- 86 GLU 76 ASP 94 -0.30298
- 87 PRO 77 TRP 93 -0.93626
- 88 ASN 78 ASP 92 -1.04096
- 89 ARG 79 ALA 91 -1.08238
- 90 LEU 80 SER 90 -0.86366
- 91 LEU 81 TYR 89 -0.67218
- 92 PHE 82 LEU 88 -0.36434
- 93 GLY 84 GLN 86 -0.86862
- 94 GLY 84 GLY 110 -0.57868
- 95 ARG 87 ILE 109 -0.56147
- 96 LEU 88 PHE 108 -0.92261
- 97 TYR 89 VAL 107 -1.10826
- 98 SER 90 MET 106 -1.02058
- 99 ALA 91 THR 105 -1.10821
-100 ASP 92 SER 104 -1.10708
-101 TRP 93 HIS 103 -1.16975
-102 ASP 94 PRO 102 -0.90441
-103 ARG 95 LYS 101 -0.91065
-104 PRO 96 GLU 100 -0.44842
-105 TRP 97 ASP 99 -0.99666
-106 ILE 109 LEU 113 -0.58944
-107 GLY 110 GLN 112 -1.28751
-108 GLY 110 PRO 114 -0.54626
-109 ILE 111 PRO 114 -0.33273
-110 ILE 111 GLU 115 -0.53254
-111 LEU 113 GLU 115 -0.70496
-112 PRO 114 GLU 116 -1.10185
-113 PRO 114 GLU 117 -0.58444
-114 GLU 115 GLU 117 -1.20811
-115 GLU 115 ILE 118 -0.72125
-116 GLU 116 ILE 118 -1.22292
-117 GLU 116 ARG 119 -0.58244
-118 GLU 117 ARG 119 -1.08563
-119 GLU 117 ALA 120 -0.49441
-120 ILE 118 ALA 120 -1.21063
-121 ILE 118 ALA 121 -0.62512
-122 ARG 119 ALA 121 -1.28420
-123 ARG 119 PHE 122 -0.56012
-124 ALA 120 PHE 122 -1.11949
-125 ALA 120 ALA 123 -0.30793
-126 ALA 121 ALA 123 -0.87772
-127 PHE 122 GLY 124 -0.95359
-antiparallel beta 1 1 7 38 32
-antiparallel beta 2 20 29 39 30
-antiparallel beta 3 21 29 71 63
-antiparallel beta 4 66 74 83 75
-antiparallel beta 5 75 82 94 87
-antiparallel beta 6 86 97 109 98
-Helix 1 10 18
-Helix 2 43 62
-Helix 3 110 115
-Helix 4 116 124
- UNRES seq:
- beta 2 8 39 33
- beta 21 30 40 31
- beta 22 30 72 64
- beta 67 75 84 76
- beta 76 83 95 88
- beta 87 98 110 99
- helix 11 19
- helix 44 63
- helix 111 116
- helix 117 125
-
-Virtual-chain energies:
-
-EVDW= -5.006436E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 5.467175E+02 WEIGHT= 1.548640D+00 (SC-p)
-EES= -1.067605E+03 WEIGHT= 2.001600D-01 (p-p)
-EBE= -1.962829E+02 WEIGHT= 1.005720D+00 (bending)
-ESC= 4.243001E+02 WEIGHT= 6.764000D-02 (SC local)
-ETORS= 1.025256E+02 WEIGHT= 1.705370D+00 (torsional)
-ETORSD= -1.452001E+01 WEIGHT= 1.244420D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.213163E+02 WEIGHT= 9.158300D-01 (multi-body)
-ECORR5= 2.719895E+02 WEIGHT= 6.070000D-03 (multi-body)
-ECORR6= -3.108018E+02 WEIGHT= 2.316000D-02 (multi-body)
-EELLO= -1.990676E+02 WEIGHT= 1.510830D+00 (electrostatic-local)
-ETURN3= 1.141778E+02 WEIGHT= 2.007640D+00 (turns, 3rd order)
-ETURN4= 9.655476E+01 WEIGHT= 5.345000D-02 (turns, 4th order)
-ETURN6= 2.836880E+01 WEIGHT= 5.282000D-02 (turns, 6th order)
-EDIHC= 4.202374E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -6.064159E+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 0.000 165.479 167.131
-LEU 3 94.524 0.000 1.939 159.114 -7.700
-LEU 4 125.375 147.356 1.939 161.076 -5.796
-PHE 5 120.034 -154.555 2.299 160.397 170.494
-ASN 6 131.140 -161.499 1.684 143.364 115.464
-THR 7 127.892 -173.562 1.393 141.474 -73.965
-ASN 8 93.898 -166.766 1.684 98.581 -79.252
-GLY 9 125.976 61.548 0.000 0.000 0.000
-PHE 10 95.292 -91.504 2.299 108.000 -81.829
-MET 11 111.090 172.469 2.142 148.263 74.902
-LEU 12 90.597 158.441 1.939 115.036 -90.958
-GLU 13 91.836 66.956 2.254 144.691 -54.088
-GLU 14 91.920 41.208 2.254 148.989 -113.480
-ASN 15 91.904 47.909 1.684 117.690 -91.987
-VAL 16 92.620 44.612 1.410 110.994 -102.895
-VAL 17 92.125 47.170 1.410 133.322 -130.041
-SER 18 90.135 41.686 1.150 110.757 -73.704
-THR 19 90.448 74.505 1.393 111.824 -99.187
-LYS 20 94.234 38.674 2.541 117.476 -47.741
-PRO 21 94.004 63.537 1.345 97.414 -73.036
-ARG 22 108.285 -68.203 3.020 134.728 88.204
-PHE 23 153.833 170.601 2.299 126.404 9.521
-HIS 24 107.952 -169.218 2.113 147.350 154.883
-PHE 25 123.795 -159.123 2.299 163.094 98.366
-ILE 26 120.891 -168.103 1.776 149.428 98.912
-ALA 27 118.576 -172.627 0.743 176.438 -84.810
-ASP 28 126.376 -169.054 1.709 127.879 -134.457
-LYS 29 113.306 -162.514 2.541 128.236 -127.930
-GLN 30 109.594 -165.635 2.240 121.783 -102.716
-ASN 31 91.494 -68.720 1.684 143.121 -140.611
-ASP 32 96.761 -17.471 1.709 158.028 -152.195
-ILE 33 120.730 94.316 1.776 139.896 38.577
-SER 34 124.976 -144.776 1.150 127.481 -33.560
-SER 35 124.537 -167.837 1.150 125.439 -146.086
-ILE 36 123.898 -159.882 1.776 169.375 -49.935
-VAL 37 128.249 -177.844 1.410 171.671 177.168
-VAL 38 129.119 -165.601 1.410 160.313 -75.326
-GLU 39 131.241 -173.044 2.254 149.140 167.064
-LEU 40 120.750 -124.023 1.939 170.004 161.433
-ASP 41 144.098 -135.568 1.709 97.460 -91.515
-TYR 42 93.045 38.192 2.484 95.458 -108.791
-PRO 43 113.674 69.321 1.345 99.661 -114.673
-VAL 44 91.790 -78.489 1.410 146.107 -78.650
-ASP 45 93.894 105.269 1.709 114.710 -63.854
-ILE 46 93.230 40.930 1.776 121.046 -112.633
-SER 47 97.036 37.512 1.150 108.340 -84.116
-GLU 48 95.729 31.659 2.254 149.369 -152.305
-VAL 49 92.748 41.328 1.410 130.204 -2.444
-SER 50 93.203 45.332 1.150 104.494 -82.725
-ARG 51 94.678 39.113 3.020 109.559 -87.645
-VAL 52 92.927 37.229 1.410 129.813 -99.844
-MET 53 91.915 45.751 2.142 108.973 -58.729
-GLU 54 91.772 47.630 2.254 119.034 -105.693
-ASN 55 95.772 40.773 1.684 112.056 -77.656
-LEU 56 98.208 30.421 1.939 137.522 -41.692
-LEU 57 93.584 38.297 1.939 147.797 -82.516
-LEU 58 93.190 41.018 1.939 122.954 -103.200
-GLU 59 93.509 46.348 2.254 109.324 -110.959
-SER 60 94.025 36.306 1.150 106.624 -84.758
-ALA 61 92.590 40.133 0.743 127.269 -77.986
-ASP 62 91.022 54.841 1.709 128.056 -143.872
-LYS 63 92.616 58.108 2.541 95.075 -75.222
-LEU 64 108.181 43.109 1.939 146.952 -37.333
-LEU 65 106.229 -75.664 1.939 125.066 -53.756
-ARG 66 140.043 -177.920 3.020 128.284 -174.089
-TYR 67 107.708 -162.560 2.484 151.881 0.112
-LYS 68 135.738 -170.941 2.541 150.168 -91.758
-GLY 69 124.019 -173.842 0.000 0.000 0.000
-MET 70 122.699 -170.500 2.142 128.549 -128.715
-LEU 71 125.987 -171.443 1.939 151.294 -5.601
-TRP 72 131.749 -173.196 2.605 129.633 -92.824
-ILE 73 108.976 -172.242 1.776 142.769 59.745
-ASP 74 122.501 -165.958 1.709 133.018 -150.961
-GLY 75 94.384 -174.799 0.000 0.000 0.000
-GLU 76 96.810 99.904 2.254 149.116 11.969
-PRO 77 94.274 -18.354 1.345 121.926 -137.252
-ASN 78 110.447 -69.711 1.684 141.357 -27.565
-ARG 79 135.110 176.662 3.020 108.781 42.805
-LEU 80 114.741 -175.404 1.939 176.454 6.841
-LEU 81 131.909 -173.802 1.939 140.016 123.200
-PHE 82 111.676 -171.403 2.299 137.927 -128.150
-GLN 83 128.066 -177.253 2.240 139.094 -125.311
-GLY 84 117.296 -167.290 0.000 0.000 0.000
-VAL 85 143.921 -79.774 1.410 123.422 -95.828
-GLN 86 105.412 -28.261 2.240 111.180 -108.732
-ARG 87 93.138 -11.835 3.020 135.637 -139.584
-LEU 88 124.970 116.226 1.939 153.364 -109.872
-TYR 89 132.049 -77.575 2.484 148.089 -27.680
-SER 90 147.522 -162.144 1.150 122.024 -80.901
-ALA 91 127.728 -153.699 0.743 124.272 -169.205
-ASP 92 125.529 -171.105 1.709 120.940 -111.427
-TRP 93 120.251 -166.934 2.605 122.742 156.462
-ASP 94 133.978 -167.747 1.709 148.424 35.392
-ARG 95 125.883 -155.712 3.020 109.959 155.768
-PRO 96 127.864 -169.733 1.345 130.366 -131.209
-TRP 97 139.886 -142.071 2.605 136.094 -124.692
-GLY 98 128.708 154.835 0.000 0.000 0.000
-ASP 99 102.718 -79.500 1.709 141.857 -131.976
-GLU 100 93.290 -8.323 2.254 135.702 -3.006
-LYS 101 121.989 84.925 2.541 106.767 131.358
-PRO 102 118.309 -165.381 1.345 124.475 -133.789
-HIS 103 122.457 -150.703 2.113 119.660 38.805
-SER 104 123.577 -157.094 1.150 141.971 -75.503
-THR 105 130.052 -167.063 1.393 139.614 -85.969
-MET 106 125.814 -155.750 2.142 166.972 -29.031
-VAL 107 131.255 -171.657 1.410 142.264 -84.893
-PHE 108 120.488 -155.935 2.299 128.617 97.642
-ILE 109 148.887 -159.611 1.776 111.856 -87.246
-GLY 110 99.784 -147.384 0.000 0.000 0.000
-ILE 111 154.245 -69.014 1.776 150.332 -104.598
-GLN 112 93.905 -72.448 2.240 135.910 -135.084
-LEU 113 91.629 32.827 1.939 114.636 -141.500
-PRO 114 111.365 44.242 1.345 68.424 -59.088
-GLU 115 94.843 0.406 2.254 144.618 80.198
-GLU 116 88.433 66.487 2.254 109.757 -93.783
-GLU 117 90.368 47.995 2.254 112.225 -57.070
-ILE 118 91.972 44.491 1.776 141.416 -101.457
-ARG 119 91.538 41.186 3.020 150.346 160.367
-ALA 120 90.173 50.896 0.743 131.059 -76.389
-ALA 121 90.293 48.414 0.743 128.161 -76.091
-PHE 122 90.215 45.542 2.299 136.816 -116.958
-ALA 123 90.788 50.913 0.743 127.327 -75.642
-GLY 124 90.790 60.411 0.000 0.000 0.000
-LEU 125 93.218 52.280 1.939 112.644 -70.081
-ARG 126 92.490 79.540 3.020 101.311 91.610
-LYS 127 93.418 170.149 2.541 104.117 -121.923
-D 128 93.040 84.644 0.000 0.000 0.000
-SUMSL return code: 4
-# of energy evaluations: 256
-# of energy evaluations/sec: 7.215
-Processor 0 is finishing work.
- Total time 35.6342350000000 sec
projects / unres.git / blobdiff