+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : T0104.inp
- Output file : T0104.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: -7203457. -7203457
- MPI: node= 0 iseed(4)= 0 0 -109
- -60032
- ran_num 0.518891601872794
-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: 1.432 Welec: 0.415 Wel_loc 2.977 Wstrain: 1.000
-
- Wtor: 1.988 Wtor_d: 0.000 Wang: 0.378 Wscloc: 0.129 Wcorr: 2.505
-
- Wcorr5: 0.239 Wcorr6: 0.763 Wturn3: 0.093 Wturn4: 0.792 Wturn6: 0.011
-
-
-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
-GLU 3 -180.0 180.0
-SER 4 -180.0 180.0
-LEU 5 -180.0 180.0
-THR 6 -180.0 180.0
-GLN 7 -180.0 180.0
-TYR 8 -180.0 180.0
-ILE 9 -180.0 180.0
-PRO 10 -180.0 180.0
-ASP 11 -180.0 180.0
-GLU 12 -180.0 180.0
-PHE 13 -180.0 180.0
-SER 14 -180.0 180.0
-MET 15 -180.0 180.0
-LEU 16 -180.0 180.0
-ARG 17 -180.0 180.0
-PHE 18 -180.0 180.0
-GLY 19 -180.0 180.0
-LYS 20 -180.0 180.0
-LYS 21 -180.0 180.0
-PHE 22 -180.0 180.0
-ALA 23 -180.0 180.0
-GLU 24 -180.0 180.0
-ILE 25 -180.0 180.0
-LEU 26 -180.0 180.0
-LEU 27 -180.0 180.0
-LYS 28 -180.0 180.0
-LEU 29 -180.0 180.0
-HIS 30 -180.0 180.0
-THR 31 -180.0 180.0
-GLU 32 -180.0 180.0
-LYS 33 -180.0 180.0
-ALA 34 -180.0 180.0
-ILE 35 -180.0 180.0
-MET 36 -180.0 180.0
-VAL 37 -180.0 180.0
-TYR 38 -180.0 180.0
-LEU 39 -180.0 180.0
-ASN 40 -180.0 180.0
-GLY 41 -180.0 180.0
-ASP 42 -180.0 180.0
-LEU 43 -180.0 180.0
-GLY 44 -180.0 180.0
-ALA 45 -180.0 180.0
-GLY 46 -180.0 180.0
-LYS 47 -180.0 180.0
-THR 48 -180.0 180.0
-THR 49 -180.0 180.0
-LEU 50 -180.0 180.0
-THR 51 -180.0 180.0
-ARG 52 -180.0 180.0
-GLY 53 -180.0 180.0
-MET 54 -180.0 180.0
-LEU 55 -180.0 180.0
-GLN 56 -180.0 180.0
-GLY 57 -180.0 180.0
-ILE 58 -180.0 180.0
-GLY 59 -180.0 180.0
-HIS 60 -180.0 180.0
-GLN 61 -180.0 180.0
-GLY 62 -180.0 180.0
-ASN 63 -180.0 180.0
-VAL 64 -180.0 180.0
-LYS 65 -180.0 180.0
-SER 66 -180.0 180.0
-PRO 67 -180.0 180.0
-THR 68 -180.0 180.0
-TYR 69 -180.0 180.0
-THR 70 -180.0 180.0
-LEU 71 -180.0 180.0
-VAL 72 -180.0 180.0
-GLU 73 -180.0 180.0
-GLU 74 -180.0 180.0
-TYR 75 -180.0 180.0
-ASN 76 -180.0 180.0
-ILE 77 -180.0 180.0
-ALA 78 -180.0 180.0
-GLY 79 -180.0 180.0
-LYS 80 -180.0 180.0
-MET 81 -180.0 180.0
-ILE 82 -180.0 180.0
-TYR 83 -180.0 180.0
-HIS 84 -180.0 180.0
-PHE 85 -180.0 180.0
-ASP 86 -180.0 180.0
-LEU 87 -180.0 180.0
-TYR 88 -180.0 180.0
-ARG 89 -180.0 180.0
-LEU 90 -180.0 180.0
-ALA 91 -180.0 180.0
-ASP 92 -180.0 180.0
-PRO 93 -180.0 180.0
-GLU 94 -180.0 180.0
-GLU 95 -180.0 180.0
-LEU 96 -180.0 180.0
-GLU 97 -180.0 180.0
-PHE 98 -180.0 180.0
-MET 99 -180.0 180.0
-GLY 100 -180.0 180.0
-ILE 101 -180.0 180.0
-ARG 102 -180.0 180.0
-ASP 103 -180.0 180.0
-TYR 104 -180.0 180.0
-PHE 105 -180.0 180.0
-ASN 106 -180.0 180.0
-THR 107 -180.0 180.0
-ASP 108 -180.0 180.0
-SER 109 -180.0 180.0
-ILE 110 -180.0 180.0
-CYS 111 -180.0 180.0
-LEU 112 -180.0 180.0
-ILE 113 -180.0 180.0
-GLU 114 -180.0 180.0
-TRP 115 -180.0 180.0
-SER 116 -180.0 180.0
-GLU 117 -180.0 180.0
-LYS 118 -180.0 180.0
-GLY 119 -180.0 180.0
-GLN 120 -180.0 180.0
-GLY 121 -180.0 180.0
-ILE 122 -180.0 180.0
-LEU 123 -180.0 180.0
-PRO 124 -180.0 180.0
-GLU 125 -180.0 180.0
-ALA 126 -180.0 180.0
-ASP 127 -180.0 180.0
-ILE 128 -180.0 180.0
-LEU 129 -180.0 180.0
-VAL 130 -180.0 180.0
-ASN 131 -180.0 180.0
-ILE 132 -180.0 180.0
-ASP 133 -180.0 180.0
-TYR 134 -180.0 180.0
-TYR 135 -180.0 180.0
-ASP 136 -180.0 180.0
-ASP 137 -180.0 180.0
-ALA 138 -180.0 180.0
-ARG 139 -180.0 180.0
-ASN 140 -180.0 180.0
-ILE 141 -180.0 180.0
-GLU 142 -180.0 180.0
-LEU 143 -180.0 180.0
-ILE 144 -180.0 180.0
-ALA 145 -180.0 180.0
-GLN 146 -180.0 180.0
-THR 147 -180.0 180.0
-ASN 148 -180.0 180.0
-LEU 149 -180.0 180.0
-GLY 150 -180.0 180.0
-LYS 151 -180.0 180.0
-ASN 152 -180.0 180.0
-ILE 153 -180.0 180.0
-ILE 154 -180.0 180.0
-SER 155 -180.0 180.0
-ALA 156 -180.0 180.0
-PHE 157 -180.0 180.0
-SER 158 -180.0 180.0
-ASN 159 -180.0 180.0
-D 160 -180.0 180.0
- NZ_START= 2 NZ_END= 159
- 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 2.142 121.856 -29.413
-GLU 3 92.310 0.000 2.254 129.932 1.110
-SER 4 123.719 173.214 1.150 129.996 -143.117
-LEU 5 131.291 -164.477 1.939 162.894 -97.966
-THR 6 134.762 -145.518 1.393 165.784 1.789
-GLN 7 134.104 -177.006 2.240 132.579 -6.554
-TYR 8 128.104 -143.480 2.484 131.560 -132.134
-ILE 9 116.563 -179.935 1.776 121.281 -95.908
-PRO 10 93.433 -102.321 1.345 100.138 -95.040
-ASP 11 98.112 31.605 1.709 154.795 -10.498
-GLU 12 146.323 17.165 2.254 147.451 4.757
-PHE 13 118.035 -117.276 2.299 136.759 -17.678
-SER 14 117.676 -148.518 1.150 141.634 -159.759
-MET 15 118.455 -161.655 2.142 173.880 -86.102
-LEU 16 127.089 -156.045 1.939 164.182 -135.502
-ARG 17 137.558 -163.989 3.020 136.221 -28.018
-PHE 18 134.883 -141.691 2.299 138.595 -130.522
-GLY 19 130.771 -174.898 0.000 158.459 -118.772
-LYS 20 93.450 -71.380 2.541 138.185 -68.917
-LYS 21 94.938 -11.017 2.541 169.899 -53.759
-PHE 22 137.579 80.492 2.299 153.909 19.715
-ALA 23 128.919 -148.663 0.743 176.405 -83.909
-GLU 24 137.710 -163.691 2.254 135.713 -175.498
-ILE 25 137.299 -136.298 1.776 170.561 142.044
-LEU 26 123.275 -168.643 1.939 166.788 -16.621
-LEU 27 113.476 -149.412 1.939 160.037 -20.663
-LYS 28 122.719 -153.268 2.541 155.120 -97.073
-LEU 29 134.709 -166.565 1.939 176.416 -162.727
-HIS 30 141.545 -130.257 2.113 163.470 -172.703
-THR 31 121.243 -179.409 1.393 141.687 -75.170
-GLU 32 92.848 -88.106 2.254 125.492 -102.870
-LYS 33 94.485 4.388 2.541 145.999 -56.562
-ALA 34 133.755 77.385 0.743 146.798 -75.357
-ILE 35 116.564 -159.499 1.776 161.790 -106.277
-MET 36 133.020 -163.989 2.142 148.075 -66.181
-VAL 37 139.134 -132.789 1.410 167.051 -157.594
-TYR 38 127.719 -175.400 2.484 155.736 -16.775
-LEU 39 145.272 -131.976 1.939 137.144 -149.352
-ASN 40 114.287 -172.637 1.684 126.017 -85.877
-GLY 41 153.827 163.112 0.000 0.000 0.000
-ASP 42 110.429 -164.797 1.709 103.786 -82.779
-LEU 43 95.933 -6.635 1.939 173.024 -146.574
-GLY 44 132.444 120.753 0.000 0.000 0.000
-ALA 45 94.844 145.215 0.743 129.796 -76.413
-GLY 46 92.072 58.144 0.000 0.000 0.000
-LYS 47 93.396 88.036 2.541 168.430 171.507
-THR 48 91.724 66.173 1.393 116.260 -103.357
-THR 49 92.915 63.335 1.393 142.274 -73.408
-LEU 50 93.437 93.753 1.939 151.225 -5.089
-THR 51 92.185 66.242 1.393 123.679 -117.387
-ARG 52 91.984 104.267 3.020 62.277 -84.526
-GLY 53 105.421 31.131 0.000 0.000 0.000
-MET 54 131.988 -68.887 2.142 165.290 -118.891
-LEU 55 115.917 -167.288 1.939 138.047 -26.073
-GLN 56 94.408 58.924 2.240 122.413 155.112
-GLY 57 90.912 -136.539 0.000 0.000 0.000
-ILE 58 92.661 63.599 1.776 119.678 -85.540
-GLY 59 94.129 78.680 0.000 0.000 0.000
-HIS 60 96.475 74.974 2.113 93.576 -93.208
-GLN 61 111.360 45.961 2.240 136.201 135.820
-GLY 62 93.844 -178.129 0.000 0.000 0.000
-ASN 63 96.353 72.796 1.684 119.944 -83.472
-VAL 64 97.276 43.810 1.410 149.836 -109.632
-LYS 65 139.392 63.145 2.541 120.467 -113.188
-SER 66 95.994 -173.838 1.150 119.591 -72.479
-PRO 67 110.786 -1.291 1.345 103.532 -97.721
-THR 68 93.523 -152.660 1.393 141.991 -71.360
-TYR 69 90.758 82.458 2.484 82.103 -81.850
-THR 70 90.938 58.664 1.393 117.840 -92.094
-LEU 71 91.282 63.019 1.939 158.947 -35.603
-VAL 72 91.801 52.742 1.410 167.486 -108.666
-GLU 73 95.289 72.066 2.254 125.399 -123.156
-GLU 74 92.679 104.599 2.254 105.429 -68.240
-TYR 75 99.216 53.646 2.484 151.158 2.604
-ASN 76 142.191 142.996 1.684 176.353 159.123
-ILE 77 144.585 -155.731 1.776 163.936 -104.132
-ALA 78 140.632 -143.136 0.743 138.080 -59.487
-GLY 79 122.932 -171.530 0.000 150.051 -87.120
-LYS 80 92.584 -82.307 2.541 120.442 -52.785
-MET 81 95.315 -3.607 2.142 156.249 9.571
-ILE 82 130.566 83.250 1.776 157.613 -110.095
-TYR 83 129.668 -157.714 2.484 148.557 -81.095
-HIS 84 155.059 -162.294 2.113 168.822 -0.043
-PHE 85 131.761 -158.087 2.299 145.673 -10.786
-ASP 86 136.158 -140.325 1.709 152.392 -140.150
-LEU 87 131.000 -165.156 1.939 157.683 -172.630
-TYR 88 91.442 176.548 2.484 94.237 -79.087
-ARG 89 91.873 84.900 3.020 111.113 18.886
-LEU 90 86.979 65.094 1.939 147.182 -140.108
-ALA 91 90.032 70.261 0.743 127.545 -74.105
-ASP 92 91.343 84.035 1.709 131.552 -133.757
-PRO 93 93.570 63.006 1.345 124.075 -130.223
-GLU 94 126.419 68.539 2.254 121.399 -129.109
-GLU 95 92.375 -163.445 2.254 95.849 -70.808
-LEU 96 94.606 82.391 1.939 152.499 -7.751
-GLU 97 121.699 72.325 2.254 104.164 -85.078
-PHE 98 93.553 175.659 2.299 149.633 -132.488
-MET 99 111.050 57.682 2.142 126.824 -62.864
-GLY 100 92.997 133.292 0.000 0.000 0.000
-ILE 101 94.106 74.438 1.776 141.235 -89.594
-ARG 102 142.856 118.443 3.020 134.091 -154.410
-ASP 103 121.288 -101.405 1.709 123.564 -70.016
-TYR 104 141.548 -116.363 2.484 132.338 -133.270
-PHE 105 127.078 -163.161 2.299 150.300 -10.176
-ASN 106 138.399 -127.587 1.684 164.474 -169.619
-THR 107 135.094 -171.081 1.393 166.924 -66.676
-ASP 108 121.559 -143.884 1.709 93.479 -83.671
-SER 109 92.123 93.143 1.150 116.511 -78.048
-ILE 110 92.630 -7.618 1.776 141.933 -74.236
-CYS 111 104.210 -80.419 1.237 149.372 -92.462
-LEU 112 137.237 -174.298 1.939 176.490 -164.376
-ILE 113 132.237 -140.658 1.776 171.463 167.417
-GLU 114 127.315 -165.650 2.254 154.065 -119.610
-TRP 115 136.138 -123.519 2.605 115.535 -110.886
-SER 116 139.989 -167.309 1.150 122.898 -122.100
-GLU 117 116.886 -150.390 2.254 137.452 36.504
-LYS 118 114.239 -12.997 2.541 133.824 -107.520
-GLY 119 93.549 -98.237 0.000 0.000 0.000
-GLN 120 96.454 49.210 2.240 133.299 -24.620
-GLY 121 131.954 70.297 0.000 0.000 0.000
-ILE 122 117.354 -144.150 1.776 131.632 -98.433
-LEU 123 135.094 -93.265 1.939 176.404 -157.635
-PRO 124 114.038 -12.748 1.345 129.927 -154.015
-GLU 125 94.077 -148.439 2.254 86.327 -85.098
-ALA 126 98.320 27.758 0.743 124.849 -48.150
-ASP 127 148.426 134.567 1.709 109.508 -79.607
-ILE 128 104.506 -172.747 1.776 169.320 139.865
-LEU 129 136.302 -158.790 1.939 155.808 -79.832
-VAL 130 127.599 -152.005 1.410 165.432 -92.578
-ASN 131 139.543 -174.948 1.684 134.676 -126.864
-ILE 132 118.296 -138.133 1.776 151.584 -132.576
-ASP 133 134.937 -171.853 1.709 131.004 -26.207
-TYR 134 112.455 -152.768 2.484 152.051 138.127
-TYR 135 137.769 -163.155 2.484 149.637 -169.545
-ASP 136 142.644 -161.000 1.709 158.762 -160.939
-ASP 137 101.415 -172.434 1.709 147.886 -170.874
-ALA 138 93.001 -95.046 0.743 129.554 -76.082
-ARG 139 94.217 14.365 3.020 101.337 -33.562
-ASN 140 122.468 71.261 1.684 167.207 -176.412
-ILE 141 131.970 -165.994 1.776 148.900 23.743
-GLU 142 141.033 -172.058 2.254 130.930 18.994
-LEU 143 117.242 -143.053 1.939 158.769 152.717
-ILE 144 133.231 -170.320 1.776 162.861 97.763
-ALA 145 108.762 -152.022 0.743 149.086 -29.454
-GLN 146 127.920 -157.727 2.240 130.756 177.797
-THR 147 119.774 -159.482 1.393 137.473 -40.574
-ASN 148 136.417 -165.115 1.684 127.860 -171.029
-LEU 149 95.804 -164.319 1.939 150.981 -94.453
-GLY 150 90.688 -101.334 0.000 154.628 -28.389
-LYS 151 96.262 22.444 2.541 132.909 -126.951
-ASN 152 126.928 56.660 1.684 155.046 10.843
-ILE 153 136.839 -157.080 1.776 143.194 -94.998
-ILE 154 130.958 -169.496 1.776 170.969 -81.024
-SER 155 138.660 -146.708 1.150 150.995 -111.159
-ALA 156 119.678 -169.055 0.743 144.563 -80.436
-PHE 157 146.947 -138.502 2.299 142.347 -150.499
-SER 158 128.586 -176.046 1.150 123.788 -78.072
-ASN 159 130.177 -160.839 1.684 129.596 -155.534
-D 160 94.326 -117.586 0.000 0.000 0.000
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-
-Virtual-chain energies:
-
-EVDW= -6.461860E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 7.180747E+02 WEIGHT= 1.431780D+00 (SC-p)
-EES= -2.097512E+02 WEIGHT= 4.150100D-01 (p-p)
-EBE= -2.038943E+02 WEIGHT= 3.779000D-01 (bending)
-ESC= 3.687843E+02 WEIGHT= 1.288000D-01 (SC local)
-ETORS= 5.164121E+01 WEIGHT= 1.987840D+00 (torsional)
-ETORSD= 1.524644E+01 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -1.043179E+02 WEIGHT= 2.505260D+00 (multi-body)
-ECORR5= -4.717941E+01 WEIGHT= 2.387300D-01 (multi-body)
-ECORR6= -3.752162E+02 WEIGHT= 7.632700D-01 (multi-body)
-EELLO= -1.236333E+02 WEIGHT= 2.976870D+00 (electrostatic-local)
-ETURN3= 1.843573E+01 WEIGHT= 9.261000D-02 (turns, 3rd order)
-ETURN4= -5.868441E+00 WEIGHT= 7.917100D-01 (turns, 4th order)
-ETURN6= 1.961631E+00 WEIGHT= 1.074000D-02 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -5.619636E+02 (total)
-PP contact map:
- 1 MET 2 MET 15
- 2 MET 2 LEU 16
- 3 GLU 3 SER 14
- 4 GLU 3 MET 15
- 5 GLU 3 LEU 16
- 6 SER 4 PHE 13
- 7 SER 4 SER 14
- 8 SER 4 MET 15
- 9 LEU 5 GLU 12
- 10 LEU 5 PHE 13
- 11 LEU 5 SER 14
- 12 THR 6 ASP 11
- 13 THR 6 GLU 12
- 14 THR 6 PHE 13
- 15 GLN 7 ILE 9
- 16 GLN 7 PRO 10
- 17 GLN 7 ASP 11
- 18 GLN 7 GLU 12
- 19 TYR 8 PRO 10
- 20 TYR 8 ASP 11
- 21 ILE 9 ASP 11
- 22 ASP 11 LEU 26
- 23 ASP 11 LEU 27
- 24 GLU 12 ILE 25
- 25 GLU 12 LEU 26
- 26 GLU 12 LEU 27
- 27 PHE 13 GLU 24
- 28 PHE 13 ILE 25
- 29 PHE 13 LEU 26
- 30 SER 14 ALA 23
- 31 SER 14 GLU 24
- 32 SER 14 ILE 25
- 33 MET 15 PHE 22
- 34 MET 15 ALA 23
- 35 MET 15 GLU 24
- 36 LEU 16 LYS 21
- 37 LEU 16 PHE 22
- 38 LEU 16 ALA 23
- 39 ARG 17 GLY 19
- 40 ARG 17 LYS 20
- 41 ARG 17 LYS 21
- 42 ARG 17 PHE 22
- 43 PHE 18 LYS 20
- 44 PHE 18 LYS 21
- 45 GLY 19 LYS 21
- 46 ALA 23 TYR 38
- 47 ALA 23 LEU 39
- 48 GLU 24 VAL 37
- 49 GLU 24 TYR 38
- 50 GLU 24 LEU 39
- 51 ILE 25 MET 36
- 52 ILE 25 VAL 37
- 53 ILE 25 TYR 38
- 54 LEU 26 ILE 35
- 55 LEU 26 MET 36
- 56 LEU 26 VAL 37
- 57 LEU 27 ALA 34
- 58 LEU 27 ILE 35
- 59 LEU 27 MET 36
- 60 LYS 28 LYS 33
- 61 LYS 28 ALA 34
- 62 LYS 28 ILE 35
- 63 LEU 29 THR 31
- 64 LEU 29 GLU 32
- 65 LEU 29 LYS 33
- 66 LEU 29 ALA 34
- 67 HIS 30 GLU 32
- 68 HIS 30 LYS 33
- 69 THR 31 LYS 33
- 70 ASN 40 ASP 42
- 71 LEU 43 ALA 45
- 72 GLY 44 GLY 46
- 73 ALA 45 LYS 47
- 74 ALA 45 THR 48
- 75 GLY 46 THR 48
- 76 LYS 47 THR 49
- 77 THR 48 LEU 50
- 78 THR 49 THR 51
- 79 LEU 50 ARG 52
- 80 LEU 50 GLY 53
- 81 THR 51 GLY 53
- 82 GLY 53 LEU 55
- 83 MET 54 GLN 56
- 84 LEU 55 GLY 57
- 85 LEU 55 ILE 58
- 86 GLN 56 ILE 58
- 87 GLY 57 GLY 59
- 88 ILE 58 HIS 60
- 89 GLY 59 GLN 61
- 90 HIS 60 GLY 62
- 91 HIS 60 ASN 63
- 92 GLN 61 ASN 63
- 93 GLY 62 VAL 64
- 94 VAL 64 SER 66
- 95 LYS 65 PRO 67
- 96 SER 66 THR 68
- 97 SER 66 TYR 69
- 98 PRO 67 TYR 69
- 99 PRO 67 THR 70
-100 THR 68 THR 70
-101 THR 68 LEU 71
-102 TYR 69 LEU 71
-103 TYR 69 VAL 72
-104 THR 70 VAL 72
-105 LEU 71 GLU 73
-106 VAL 72 GLU 74
-107 GLU 74 TYR 83
-108 GLU 74 HIS 84
-109 TYR 75 ILE 82
-110 TYR 75 TYR 83
-111 TYR 75 HIS 84
-112 ASN 76 MET 81
-113 ASN 76 ILE 82
-114 ASN 76 TYR 83
-115 ILE 77 GLY 79
-116 ILE 77 LYS 80
-117 ILE 77 MET 81
-118 ILE 77 ILE 82
-119 ALA 78 LYS 80
-120 ALA 78 MET 81
-121 GLY 79 MET 81
-122 MET 81 TYR 134
-123 MET 81 TYR 135
-124 MET 81 ASP 136
-125 ILE 82 ASP 133
-126 ILE 82 TYR 134
-127 ILE 82 TYR 135
-128 TYR 83 ILE 132
-129 TYR 83 ASP 133
-130 TYR 83 TYR 134
-131 HIS 84 ASN 131
-132 HIS 84 ILE 132
-133 HIS 84 ASP 133
-134 PHE 85 VAL 130
-135 PHE 85 ASN 131
-136 PHE 85 ILE 132
-137 ASP 86 TYR 88
-138 ASP 86 ARG 89
-139 ASP 86 VAL 130
-140 ASP 86 ASN 131
-141 LEU 87 ARG 89
-142 LEU 87 LEU 90
-143 TYR 88 LEU 90
-144 ARG 89 ALA 91
-145 ARG 89 ASP 92
-146 LEU 90 ASP 92
-147 ALA 91 PRO 93
-148 PRO 93 GLU 95
-149 GLU 94 LEU 96
-150 LEU 96 PHE 98
-151 GLU 97 MET 99
-152 PHE 98 GLY 100
-153 ILE 101 GLU 114
-154 ILE 101 TRP 115
-155 ILE 101 SER 116
-156 ARG 102 ILE 113
-157 ARG 102 GLU 114
-158 ARG 102 TRP 115
-159 ASP 103 LEU 112
-160 ASP 103 ILE 113
-161 ASP 103 GLU 114
-162 TYR 104 CYS 111
-163 TYR 104 LEU 112
-164 TYR 104 ILE 113
-165 PHE 105 ILE 110
-166 PHE 105 CYS 111
-167 PHE 105 LEU 112
-168 ASN 106 ASP 108
-169 ASN 106 SER 109
-170 ASN 106 ILE 110
-171 ASN 106 CYS 111
-172 THR 107 SER 109
-173 THR 107 ILE 110
-174 ASP 108 ILE 110
-175 GLU 114 GLY 121
-176 TRP 115 GLU 117
-177 TRP 115 GLN 120
-178 TRP 115 GLY 121
-179 SER 116 LYS 118
-180 SER 116 GLY 119
-181 SER 116 GLN 120
-182 GLU 117 GLY 119
-183 LYS 118 GLN 120
-184 GLY 121 LEU 123
-185 ILE 122 PRO 124
-186 LEU 123 GLU 125
-187 ALA 126 THR 147
-188 ALA 126 ASN 148
-189 ASP 127 GLN 146
-190 ASP 127 THR 147
-191 ASP 127 ASN 148
-192 ILE 128 ALA 145
-193 ILE 128 GLN 146
-194 ILE 128 THR 147
-195 LEU 129 ILE 144
-196 LEU 129 ALA 145
-197 LEU 129 GLN 146
-198 VAL 130 LEU 143
-199 VAL 130 ILE 144
-200 VAL 130 ALA 145
-201 ASN 131 GLU 142
-202 ASN 131 LEU 143
-203 ASN 131 ILE 144
-204 ILE 132 ILE 141
-205 ILE 132 GLU 142
-206 ILE 132 LEU 143
-207 ASP 133 ASN 140
-208 ASP 133 ILE 141
-209 ASP 133 GLU 142
-210 TYR 134 ARG 139
-211 TYR 134 ASN 140
-212 TYR 134 ILE 141
-213 TYR 135 ASP 137
-214 TYR 135 ALA 138
-215 TYR 135 ARG 139
-216 TYR 135 ASN 140
-217 ASP 136 ALA 138
-218 ASP 136 ARG 139
-219 ASP 137 ARG 139
-220 ASN 140 SER 158
-221 ILE 141 ALA 156
-222 ILE 141 PHE 157
-223 ILE 141 SER 158
-224 GLU 142 SER 155
-225 GLU 142 ALA 156
-226 GLU 142 PHE 157
-227 LEU 143 ILE 154
-228 LEU 143 SER 155
-229 LEU 143 ALA 156
-230 ILE 144 ILE 153
-231 ILE 144 ILE 154
-232 ILE 144 SER 155
-233 ALA 145 ASN 152
-234 ALA 145 ILE 153
-235 ALA 145 ILE 154
-236 GLN 146 LYS 151
-237 GLN 146 ASN 152
-238 GLN 146 ILE 153
-239 THR 147 LEU 149
-240 THR 147 GLY 150
-241 THR 147 LYS 151
-242 THR 147 ASN 152
-243 ASN 148 GLY 150
-244 ASN 148 LYS 151
-245 LEU 149 LYS 151
- Hairpins:
-
-MET 2 GLU 3 SER 4 LEU 5 THR 6 GLN 7 TYR 8
-LEU 16 MET 15 SER 14 PHE 13 GLU 12 ASP 11 PRO 10
-
-ASP 11 GLU 12 PHE 13 SER 14 MET 15 LEU 16 ARG 17 PHE 18
-LEU 27 LEU 26 ILE 25 GLU 24 ALA 23 PHE 22 LYS 21 LYS 20
-
-ALA 23 GLU 24 ILE 25 LEU 26 LEU 27 LYS 28 LEU 29 HIS 30
-LEU 39 TYR 38 VAL 37 MET 36 ILE 35 ALA 34 LYS 33 GLU 32
-
-GLU 74 TYR 75 ASN 76 ILE 77 ALA 78
-HIS 84 TYR 83 ILE 82 MET 81 LYS 80
-
-ILE101 ARG102 ASP103 TYR104 PHE105 ASN106 THR107
-TRP115 GLU114 ILE113 LEU112 CYS111 ILE110 SER109
-
-TRP115 SER116 GLU117
-GLY121 GLN120 GLY119
-
-ALA126 ASP127 ILE128 LEU129 VAL130 ASN131 ILE132 ASP133 TYR134 TYR135 ASP136
-ASN148 THR147 GLN146 ALA145 ILE144 LEU143 GLU142 ILE141 ASN140 ARG139 ALA138
-
-ASN140 ILE141 GLU142 LEU143 ILE144 ALA145 GLN146 THR147 ASN148
-SER158 PHE157 ALA156 SER155 ILE154 ILE153 ASN152 LYS151 GLY150
-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: -154.220819213252
- VDW energy between peptide-group centers: -53.8037894018518
-
- Electrostatic contacts before pruning:
- 1 MET 2 LEU 16 -0.62632
- 2 GLU 3 MET 15 -1.49352
- 3 SER 4 SER 14 -2.19415
- 4 LEU 5 PHE 13 -1.97885
- 5 THR 6 GLU 12 -1.77899
- 6 GLN 7 ASP 11 -0.83996
- 7 ASP 11 LEU 26 -0.30128
- 8 ASP 11 LEU 27 -0.84678
- 9 GLU 12 LEU 26 -1.82267
- 10 PHE 13 GLU 24 -0.32788
- 11 PHE 13 ILE 25 -2.26889
- 12 PHE 13 LEU 26 -0.46622
- 13 SER 14 GLU 24 -2.44670
- 14 MET 15 ALA 23 -2.40088
- 15 LEU 16 PHE 22 -2.15055
- 16 ARG 17 LYS 21 -1.48667
- 17 PHE 18 LYS 20 -1.42369
- 18 ALA 23 LEU 39 -0.80182
- 19 GLU 24 TYR 38 -1.57782
- 20 ILE 25 MET 36 -0.39933
- 21 ILE 25 VAL 37 -2.15029
- 22 LEU 26 MET 36 -2.06513
- 23 LEU 27 ALA 34 -0.36504
- 24 LEU 27 ILE 35 -2.20257
- 25 LYS 28 ALA 34 -1.90961
- 26 LEU 29 LYS 33 -1.43307
- 27 HIS 30 GLU 32 -1.53834
- 28 ASN 40 ASP 42 -0.62718
- 29 LEU 43 ALA 45 -0.74200
- 30 ALA 45 LYS 47 -0.66192
- 31 GLY 46 THR 48 -0.72215
- 32 THR 48 LEU 50 -0.64790
- 33 LEU 50 ARG 52 -0.76379
- 34 LEU 55 GLY 57 -0.74906
- 35 GLN 61 ASN 63 -0.75066
- 36 VAL 64 SER 66 -0.62083
- 37 PRO 67 TYR 69 -0.75916
- 38 THR 68 THR 70 -0.80283
- 39 TYR 69 LEU 71 -0.98256
- 40 THR 70 VAL 72 -0.53134
- 41 VAL 72 GLU 74 -0.66593
- 42 GLU 74 HIS 84 -0.31325
- 43 TYR 75 TYR 83 -1.40368
- 44 ASN 76 ILE 82 -1.60273
- 45 ILE 77 MET 81 -1.33865
- 46 ALA 78 LYS 80 -1.49773
- 47 MET 81 TYR 135 -0.89427
- 48 ILE 82 TYR 134 -1.58863
- 49 TYR 83 ASP 133 -1.85933
- 50 HIS 84 ILE 132 -1.77427
- 51 PHE 85 ASN 131 -1.31328
- 52 ASP 86 VAL 130 -0.36407
- 53 LEU 87 ARG 89 -0.87447
- 54 TYR 88 LEU 90 -0.82712
- 55 LEU 90 ASP 92 -0.71966
- 56 PHE 98 GLY 100 -0.50137
- 57 ILE 101 GLU 114 -0.47212
- 58 ILE 101 TRP 115 -0.85802
- 59 ARG 102 GLU 114 -1.45011
- 60 ASP 103 LEU 112 -0.44955
- 61 ASP 103 ILE 113 -1.92896
- 62 ASP 103 GLU 114 -0.35750
- 63 TYR 104 LEU 112 -1.89303
- 64 PHE 105 CYS 111 -1.71971
- 65 ASN 106 ILE 110 -1.36964
- 66 THR 107 SER 109 -1.73000
- 67 TRP 115 GLY 121 -0.30727
- 68 GLU 117 GLY 119 -0.78895
- 69 LEU 123 GLU 125 -1.00958
- 70 ALA 126 ASN 148 -0.35876
- 71 ASP 127 THR 147 -1.28599
- 72 ILE 128 GLN 146 -1.75756
- 73 LEU 129 ALA 145 -1.97436
- 74 VAL 130 ILE 144 -2.11664
- 75 ASN 131 LEU 143 -1.96501
- 76 ASN 131 ILE 144 -0.45369
- 77 ILE 132 GLU 142 -2.01051
- 78 ASP 133 ILE 141 -2.09214
- 79 ASP 133 GLU 142 -0.41164
- 80 TYR 134 ASN 140 -1.89632
- 81 TYR 135 ARG 139 -1.39487
- 82 ASP 136 ALA 138 -1.47446
- 83 ILE 141 PHE 157 -0.83356
- 84 GLU 142 ALA 156 -1.37672
- 85 LEU 143 ILE 154 -0.40292
- 86 LEU 143 SER 155 -1.77647
- 87 ILE 144 ILE 154 -1.95338
- 88 ALA 145 ILE 153 -2.11022
- 89 GLN 146 ASN 152 -1.81412
- 90 THR 147 LYS 151 -1.36078
- 91 ASN 148 GLY 150 -1.38017
-
- Electrostatic contacts after pruning:
- 1 MET 2 LEU 16 -0.62632
- 2 GLU 3 MET 15 -1.49352
- 3 SER 4 SER 14 -2.19415
- 4 LEU 5 PHE 13 -1.97885
- 5 THR 6 GLU 12 -1.77899
- 6 GLN 7 ASP 11 -0.83996
- 7 ASP 11 LEU 27 -0.84678
- 8 GLU 12 LEU 26 -1.82267
- 9 PHE 13 ILE 25 -2.26889
- 10 SER 14 GLU 24 -2.44670
- 11 MET 15 ALA 23 -2.40088
- 12 LEU 16 PHE 22 -2.15055
- 13 ARG 17 LYS 21 -1.48667
- 14 PHE 18 LYS 20 -1.42369
- 15 ALA 23 LEU 39 -0.80182
- 16 GLU 24 TYR 38 -1.57782
- 17 ILE 25 VAL 37 -2.15029
- 18 LEU 26 MET 36 -2.06513
- 19 LEU 27 ILE 35 -2.20257
- 20 LYS 28 ALA 34 -1.90961
- 21 LEU 29 LYS 33 -1.43307
- 22 HIS 30 GLU 32 -1.53834
- 23 ASN 40 ASP 42 -0.62718
- 24 LEU 43 ALA 45 -0.74200
- 25 ALA 45 LYS 47 -0.66192
- 26 GLY 46 THR 48 -0.72215
- 27 THR 48 LEU 50 -0.64790
- 28 LEU 50 ARG 52 -0.76379
- 29 LEU 55 GLY 57 -0.74906
- 30 GLN 61 ASN 63 -0.75066
- 31 VAL 64 SER 66 -0.62083
- 32 PRO 67 TYR 69 -0.75916
- 33 THR 68 THR 70 -0.80283
- 34 TYR 69 LEU 71 -0.98256
- 35 THR 70 VAL 72 -0.53134
- 36 VAL 72 GLU 74 -0.66593
- 37 GLU 74 HIS 84 -0.31325
- 38 TYR 75 TYR 83 -1.40368
- 39 ASN 76 ILE 82 -1.60273
- 40 ILE 77 MET 81 -1.33865
- 41 ALA 78 LYS 80 -1.49773
- 42 MET 81 TYR 135 -0.89427
- 43 ILE 82 TYR 134 -1.58863
- 44 TYR 83 ASP 133 -1.85933
- 45 HIS 84 ILE 132 -1.77427
- 46 PHE 85 ASN 131 -1.31328
- 47 ASP 86 VAL 130 -0.36407
- 48 LEU 87 ARG 89 -0.87447
- 49 TYR 88 LEU 90 -0.82712
- 50 LEU 90 ASP 92 -0.71966
- 51 PHE 98 GLY 100 -0.50137
- 52 ILE 101 TRP 115 -0.85802
- 53 ARG 102 GLU 114 -1.45011
- 54 ASP 103 ILE 113 -1.92896
- 55 TYR 104 LEU 112 -1.89303
- 56 PHE 105 CYS 111 -1.71971
- 57 ASN 106 ILE 110 -1.36964
- 58 THR 107 SER 109 -1.73000
- 59 TRP 115 GLY 121 -0.30727
- 60 GLU 117 GLY 119 -0.78895
- 61 LEU 123 GLU 125 -1.00958
- 62 ALA 126 ASN 148 -0.35876
- 63 ASP 127 THR 147 -1.28599
- 64 ILE 128 GLN 146 -1.75756
- 65 LEU 129 ALA 145 -1.97436
- 66 VAL 130 ILE 144 -2.11664
- 67 ASN 131 LEU 143 -1.96501
- 68 ILE 132 GLU 142 -2.01051
- 69 ASP 133 ILE 141 -2.09214
- 70 TYR 134 ASN 140 -1.89632
- 71 TYR 135 ARG 139 -1.39487
- 72 ASP 136 ALA 138 -1.47446
- 73 ILE 141 PHE 157 -0.83356
- 74 GLU 142 ALA 156 -1.37672
- 75 LEU 143 SER 155 -1.77647
- 76 ILE 144 ILE 154 -1.95338
- 77 ALA 145 ILE 153 -2.11022
- 78 GLN 146 ASN 152 -1.81412
- 79 THR 147 LYS 151 -1.36078
- 80 ASN 148 GLY 150 -1.38017
-antiparallel beta 1 1 7 16 10
-antiparallel beta 2 10 18 27 19
-antiparallel beta 3 22 30 39 31
-antiparallel beta 4 73 78 84 79
-antiparallel beta 5 80 86 135 129
-antiparallel beta 6 100 107 115 108
-antiparallel beta 7 125 136 148 137
-antiparallel beta 8 140 148 157 149
- UNRES seq:
- beta 2 8 17 11
- beta 11 19 28 20
- beta 23 31 40 32
- beta 74 79 85 80
- beta 81 87 136 130
- beta 101 108 116 109
- beta 126 137 149 138
- beta 141 149 158 150
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-PP contact map:
- 1 MET 2 MET 15
- 2 MET 2 LEU 16
- 3 GLU 3 SER 14
- 4 GLU 3 MET 15
- 5 GLU 3 LEU 16
- 6 SER 4 PHE 13
- 7 SER 4 SER 14
- 8 SER 4 MET 15
- 9 LEU 5 GLU 12
- 10 LEU 5 PHE 13
- 11 LEU 5 SER 14
- 12 THR 6 ASP 11
- 13 THR 6 GLU 12
- 14 THR 6 PHE 13
- 15 GLN 7 ILE 9
- 16 GLN 7 PRO 10
- 17 GLN 7 ASP 11
- 18 GLN 7 GLU 12
- 19 TYR 8 PRO 10
- 20 TYR 8 ASP 11
- 21 ILE 9 ASP 11
- 22 ASP 11 LEU 26
- 23 ASP 11 LEU 27
- 24 GLU 12 ILE 25
- 25 GLU 12 LEU 26
- 26 GLU 12 LEU 27
- 27 PHE 13 GLU 24
- 28 PHE 13 ILE 25
- 29 PHE 13 LEU 26
- 30 SER 14 ALA 23
- 31 SER 14 GLU 24
- 32 SER 14 ILE 25
- 33 MET 15 PHE 22
- 34 MET 15 ALA 23
- 35 MET 15 GLU 24
- 36 LEU 16 LYS 21
- 37 LEU 16 PHE 22
- 38 LEU 16 ALA 23
- 39 ARG 17 GLY 19
- 40 ARG 17 LYS 20
- 41 ARG 17 LYS 21
- 42 ARG 17 PHE 22
- 43 PHE 18 LYS 20
- 44 PHE 18 LYS 21
- 45 GLY 19 LYS 21
- 46 ALA 23 TYR 38
- 47 ALA 23 LEU 39
- 48 GLU 24 VAL 37
- 49 GLU 24 TYR 38
- 50 GLU 24 LEU 39
- 51 ILE 25 MET 36
- 52 ILE 25 VAL 37
- 53 ILE 25 TYR 38
- 54 LEU 26 ILE 35
- 55 LEU 26 MET 36
- 56 LEU 26 VAL 37
- 57 LEU 27 ALA 34
- 58 LEU 27 ILE 35
- 59 LEU 27 MET 36
- 60 LYS 28 LYS 33
- 61 LYS 28 ALA 34
- 62 LYS 28 ILE 35
- 63 LEU 29 THR 31
- 64 LEU 29 GLU 32
- 65 LEU 29 LYS 33
- 66 LEU 29 ALA 34
- 67 HIS 30 GLU 32
- 68 HIS 30 LYS 33
- 69 THR 31 LYS 33
- 70 ASN 40 ASP 42
- 71 LEU 43 ALA 45
- 72 GLY 44 GLY 46
- 73 ALA 45 LYS 47
- 74 ALA 45 THR 48
- 75 GLY 46 THR 48
- 76 LYS 47 THR 49
- 77 THR 48 LEU 50
- 78 THR 49 THR 51
- 79 LEU 50 ARG 52
- 80 LEU 50 GLY 53
- 81 THR 51 GLY 53
- 82 GLY 53 LEU 55
- 83 MET 54 GLN 56
- 84 LEU 55 GLY 57
- 85 LEU 55 ILE 58
- 86 GLN 56 ILE 58
- 87 GLY 57 GLY 59
- 88 ILE 58 HIS 60
- 89 GLY 59 GLN 61
- 90 HIS 60 GLY 62
- 91 HIS 60 ASN 63
- 92 GLN 61 ASN 63
- 93 GLY 62 VAL 64
- 94 VAL 64 SER 66
- 95 LYS 65 PRO 67
- 96 SER 66 THR 68
- 97 SER 66 TYR 69
- 98 PRO 67 TYR 69
- 99 PRO 67 THR 70
-100 THR 68 THR 70
-101 THR 68 LEU 71
-102 TYR 69 LEU 71
-103 TYR 69 VAL 72
-104 THR 70 VAL 72
-105 LEU 71 GLU 73
-106 VAL 72 GLU 74
-107 GLU 74 TYR 83
-108 GLU 74 HIS 84
-109 TYR 75 ILE 82
-110 TYR 75 TYR 83
-111 TYR 75 HIS 84
-112 ASN 76 MET 81
-113 ASN 76 ILE 82
-114 ASN 76 TYR 83
-115 ILE 77 GLY 79
-116 ILE 77 LYS 80
-117 ILE 77 MET 81
-118 ILE 77 ILE 82
-119 ALA 78 LYS 80
-120 ALA 78 MET 81
-121 GLY 79 MET 81
-122 MET 81 TYR 134
-123 MET 81 TYR 135
-124 MET 81 ASP 136
-125 ILE 82 ASP 133
-126 ILE 82 TYR 134
-127 ILE 82 TYR 135
-128 TYR 83 ILE 132
-129 TYR 83 ASP 133
-130 TYR 83 TYR 134
-131 HIS 84 ASN 131
-132 HIS 84 ILE 132
-133 HIS 84 ASP 133
-134 PHE 85 VAL 130
-135 PHE 85 ASN 131
-136 PHE 85 ILE 132
-137 ASP 86 TYR 88
-138 ASP 86 ARG 89
-139 ASP 86 VAL 130
-140 ASP 86 ASN 131
-141 LEU 87 ARG 89
-142 LEU 87 LEU 90
-143 TYR 88 LEU 90
-144 ARG 89 ALA 91
-145 ARG 89 ASP 92
-146 LEU 90 ASP 92
-147 ALA 91 PRO 93
-148 PRO 93 GLU 95
-149 GLU 94 LEU 96
-150 LEU 96 PHE 98
-151 GLU 97 MET 99
-152 PHE 98 GLY 100
-153 ILE 101 GLU 114
-154 ILE 101 TRP 115
-155 ILE 101 SER 116
-156 ARG 102 ILE 113
-157 ARG 102 GLU 114
-158 ARG 102 TRP 115
-159 ASP 103 LEU 112
-160 ASP 103 ILE 113
-161 ASP 103 GLU 114
-162 TYR 104 CYS 111
-163 TYR 104 LEU 112
-164 TYR 104 ILE 113
-165 PHE 105 ILE 110
-166 PHE 105 CYS 111
-167 PHE 105 LEU 112
-168 ASN 106 ASP 108
-169 ASN 106 SER 109
-170 ASN 106 ILE 110
-171 ASN 106 CYS 111
-172 THR 107 SER 109
-173 THR 107 ILE 110
-174 ASP 108 ILE 110
-175 GLU 114 GLY 121
-176 TRP 115 GLU 117
-177 TRP 115 GLN 120
-178 TRP 115 GLY 121
-179 SER 116 LYS 118
-180 SER 116 GLY 119
-181 SER 116 GLN 120
-182 GLU 117 GLY 119
-183 LYS 118 GLN 120
-184 GLY 121 LEU 123
-185 ILE 122 PRO 124
-186 LEU 123 GLU 125
-187 ALA 126 THR 147
-188 ALA 126 ASN 148
-189 ASP 127 GLN 146
-190 ASP 127 THR 147
-191 ASP 127 ASN 148
-192 ILE 128 ALA 145
-193 ILE 128 GLN 146
-194 ILE 128 THR 147
-195 LEU 129 ILE 144
-196 LEU 129 ALA 145
-197 LEU 129 GLN 146
-198 VAL 130 LEU 143
-199 VAL 130 ILE 144
-200 VAL 130 ALA 145
-201 ASN 131 GLU 142
-202 ASN 131 LEU 143
-203 ASN 131 ILE 144
-204 ILE 132 ILE 141
-205 ILE 132 GLU 142
-206 ILE 132 LEU 143
-207 ASP 133 ASN 140
-208 ASP 133 ILE 141
-209 ASP 133 GLU 142
-210 TYR 134 ARG 139
-211 TYR 134 ASN 140
-212 TYR 134 ILE 141
-213 TYR 135 ASP 137
-214 TYR 135 ALA 138
-215 TYR 135 ARG 139
-216 TYR 135 ASN 140
-217 ASP 136 ALA 138
-218 ASP 136 ARG 139
-219 ASP 137 ARG 139
-220 ASN 140 SER 158
-221 ILE 141 ALA 156
-222 ILE 141 PHE 157
-223 ILE 141 SER 158
-224 GLU 142 SER 155
-225 GLU 142 ALA 156
-226 GLU 142 PHE 157
-227 LEU 143 ILE 154
-228 LEU 143 SER 155
-229 LEU 143 ALA 156
-230 ILE 144 ILE 153
-231 ILE 144 ILE 154
-232 ILE 144 SER 155
-233 ALA 145 ASN 152
-234 ALA 145 ILE 153
-235 ALA 145 ILE 154
-236 GLN 146 LYS 151
-237 GLN 146 ASN 152
-238 GLN 146 ILE 153
-239 THR 147 LEU 149
-240 THR 147 GLY 150
-241 THR 147 LYS 151
-242 THR 147 ASN 152
-243 ASN 148 GLY 150
-244 ASN 148 LYS 151
-245 LEU 149 LYS 151
- Hairpins:
-
-MET 2 GLU 3 SER 4 LEU 5 THR 6 GLN 7 TYR 8
-LEU 16 MET 15 SER 14 PHE 13 GLU 12 ASP 11 PRO 10
-
-ASP 11 GLU 12 PHE 13 SER 14 MET 15 LEU 16 ARG 17 PHE 18
-LEU 27 LEU 26 ILE 25 GLU 24 ALA 23 PHE 22 LYS 21 LYS 20
-
-ALA 23 GLU 24 ILE 25 LEU 26 LEU 27 LYS 28 LEU 29 HIS 30
-LEU 39 TYR 38 VAL 37 MET 36 ILE 35 ALA 34 LYS 33 GLU 32
-
-GLU 74 TYR 75 ASN 76 ILE 77 ALA 78
-HIS 84 TYR 83 ILE 82 MET 81 LYS 80
-
-ILE101 ARG102 ASP103 TYR104 PHE105 ASN106 THR107
-TRP115 GLU114 ILE113 LEU112 CYS111 ILE110 SER109
-
-TRP115 SER116 GLU117
-GLY121 GLN120 GLY119
-
-ALA126 ASP127 ILE128 LEU129 VAL130 ASN131 ILE132 ASP133 TYR134 TYR135 ASP136
-ASN148 THR147 GLN146 ALA145 ILE144 LEU143 GLU142 ILE141 ASN140 ARG139 ALA138
-
-ASN140 ILE141 GLU142 LEU143 ILE144 ALA145 GLN146 THR147 ASN148
-SER158 PHE157 ALA156 SER155 ILE154 ILE153 ASN152 LYS151 GLY150
-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: -154.216331597244
- VDW energy between peptide-group centers: -53.8059330009816
-
- Electrostatic contacts before pruning:
- 1 MET 2 LEU 16 -0.62673
- 2 GLU 3 MET 15 -1.49365
- 3 SER 4 SER 14 -2.19393
- 4 LEU 5 PHE 13 -1.97882
- 5 THR 6 GLU 12 -1.77895
- 6 GLN 7 ASP 11 -0.84002
- 7 ASP 11 LEU 26 -0.30125
- 8 ASP 11 LEU 27 -0.84650
- 9 GLU 12 LEU 26 -1.82250
- 10 PHE 13 GLU 24 -0.32772
- 11 PHE 13 ILE 25 -2.26866
- 12 PHE 13 LEU 26 -0.46612
- 13 SER 14 GLU 24 -2.44673
- 14 MET 15 ALA 23 -2.40062
- 15 LEU 16 PHE 22 -2.14997
- 16 ARG 17 LYS 21 -1.48622
- 17 PHE 18 LYS 20 -1.42343
- 18 ALA 23 LEU 39 -0.80232
- 19 GLU 24 TYR 38 -1.57844
- 20 ILE 25 MET 36 -0.39938
- 21 ILE 25 VAL 37 -2.15046
- 22 LEU 26 MET 36 -2.06539
- 23 LEU 27 ALA 34 -0.36510
- 24 LEU 27 ILE 35 -2.20306
- 25 LYS 28 ALA 34 -1.90977
- 26 LEU 29 LYS 33 -1.43300
- 27 HIS 30 GLU 32 -1.53829
- 28 ASN 40 ASP 42 -0.62716
- 29 LEU 43 ALA 45 -0.74190
- 30 ALA 45 LYS 47 -0.66199
- 31 GLY 46 THR 48 -0.72204
- 32 THR 48 LEU 50 -0.64797
- 33 LEU 50 ARG 52 -0.76374
- 34 LEU 55 GLY 57 -0.74905
- 35 GLN 61 ASN 63 -0.75065
- 36 VAL 64 SER 66 -0.62073
- 37 PRO 67 TYR 69 -0.75918
- 38 THR 68 THR 70 -0.80284
- 39 TYR 69 LEU 71 -0.98256
- 40 THR 70 VAL 72 -0.53144
- 41 VAL 72 GLU 74 -0.66604
- 42 GLU 74 HIS 84 -0.31327
- 43 TYR 75 TYR 83 -1.40369
- 44 ASN 76 ILE 82 -1.60272
- 45 ILE 77 MET 81 -1.33858
- 46 ALA 78 LYS 80 -1.49767
- 47 MET 81 TYR 135 -0.89407
- 48 ILE 82 TYR 134 -1.58803
- 49 TYR 83 ASP 133 -1.85882
- 50 HIS 84 ILE 132 -1.77396
- 51 PHE 85 ASN 131 -1.31328
- 52 ASP 86 VAL 130 -0.36413
- 53 LEU 87 ARG 89 -0.87422
- 54 TYR 88 LEU 90 -0.82680
- 55 LEU 90 ASP 92 -0.71967
- 56 PHE 98 GLY 100 -0.50137
- 57 ILE 101 GLU 114 -0.47200
- 58 ILE 101 TRP 115 -0.85784
- 59 ARG 102 GLU 114 -1.44992
- 60 ASP 103 LEU 112 -0.44944
- 61 ASP 103 ILE 113 -1.92888
- 62 ASP 103 GLU 114 -0.35755
- 63 TYR 104 LEU 112 -1.89276
- 64 PHE 105 CYS 111 -1.71931
- 65 ASN 106 ILE 110 -1.36944
- 66 THR 107 SER 109 -1.72994
- 67 TRP 115 GLY 121 -0.30731
- 68 GLU 117 GLY 119 -0.78901
- 69 LEU 123 GLU 125 -1.00949
- 70 ALA 126 ASN 148 -0.35876
- 71 ASP 127 THR 147 -1.28578
- 72 ILE 128 GLN 146 -1.75729
- 73 LEU 129 ALA 145 -1.97407
- 74 VAL 130 ILE 144 -2.11658
- 75 ASN 131 LEU 143 -1.96509
- 76 ASN 131 ILE 144 -0.45369
- 77 ILE 132 GLU 142 -2.01078
- 78 ASP 133 ILE 141 -2.09239
- 79 ASP 133 GLU 142 -0.41169
- 80 TYR 134 ASN 140 -1.89647
- 81 TYR 135 ARG 139 -1.39507
- 82 ASP 136 ALA 138 -1.47459
- 83 ILE 141 PHE 157 -0.83323
- 84 GLU 142 ALA 156 -1.37633
- 85 LEU 143 ILE 154 -0.40289
- 86 LEU 143 SER 155 -1.77638
- 87 ILE 144 ILE 154 -1.95346
- 88 ALA 145 ILE 153 -2.11055
- 89 GLN 146 ASN 152 -1.81439
- 90 THR 147 LYS 151 -1.36081
- 91 ASN 148 GLY 150 -1.38013
-
- Electrostatic contacts after pruning:
- 1 MET 2 LEU 16 -0.62673
- 2 GLU 3 MET 15 -1.49365
- 3 SER 4 SER 14 -2.19393
- 4 LEU 5 PHE 13 -1.97882
- 5 THR 6 GLU 12 -1.77895
- 6 GLN 7 ASP 11 -0.84002
- 7 ASP 11 LEU 27 -0.84650
- 8 GLU 12 LEU 26 -1.82250
- 9 PHE 13 ILE 25 -2.26866
- 10 SER 14 GLU 24 -2.44673
- 11 MET 15 ALA 23 -2.40062
- 12 LEU 16 PHE 22 -2.14997
- 13 ARG 17 LYS 21 -1.48622
- 14 PHE 18 LYS 20 -1.42343
- 15 ALA 23 LEU 39 -0.80232
- 16 GLU 24 TYR 38 -1.57844
- 17 ILE 25 VAL 37 -2.15046
- 18 LEU 26 MET 36 -2.06539
- 19 LEU 27 ILE 35 -2.20306
- 20 LYS 28 ALA 34 -1.90977
- 21 LEU 29 LYS 33 -1.43300
- 22 HIS 30 GLU 32 -1.53829
- 23 ASN 40 ASP 42 -0.62716
- 24 LEU 43 ALA 45 -0.74190
- 25 ALA 45 LYS 47 -0.66199
- 26 GLY 46 THR 48 -0.72204
- 27 THR 48 LEU 50 -0.64797
- 28 LEU 50 ARG 52 -0.76374
- 29 LEU 55 GLY 57 -0.74905
- 30 GLN 61 ASN 63 -0.75065
- 31 VAL 64 SER 66 -0.62073
- 32 PRO 67 TYR 69 -0.75918
- 33 THR 68 THR 70 -0.80284
- 34 TYR 69 LEU 71 -0.98256
- 35 THR 70 VAL 72 -0.53144
- 36 VAL 72 GLU 74 -0.66604
- 37 GLU 74 HIS 84 -0.31327
- 38 TYR 75 TYR 83 -1.40369
- 39 ASN 76 ILE 82 -1.60272
- 40 ILE 77 MET 81 -1.33858
- 41 ALA 78 LYS 80 -1.49767
- 42 MET 81 TYR 135 -0.89407
- 43 ILE 82 TYR 134 -1.58803
- 44 TYR 83 ASP 133 -1.85882
- 45 HIS 84 ILE 132 -1.77396
- 46 PHE 85 ASN 131 -1.31328
- 47 ASP 86 VAL 130 -0.36413
- 48 LEU 87 ARG 89 -0.87422
- 49 TYR 88 LEU 90 -0.82680
- 50 LEU 90 ASP 92 -0.71967
- 51 PHE 98 GLY 100 -0.50137
- 52 ILE 101 TRP 115 -0.85784
- 53 ARG 102 GLU 114 -1.44992
- 54 ASP 103 ILE 113 -1.92888
- 55 TYR 104 LEU 112 -1.89276
- 56 PHE 105 CYS 111 -1.71931
- 57 ASN 106 ILE 110 -1.36944
- 58 THR 107 SER 109 -1.72994
- 59 TRP 115 GLY 121 -0.30731
- 60 GLU 117 GLY 119 -0.78901
- 61 LEU 123 GLU 125 -1.00949
- 62 ALA 126 ASN 148 -0.35876
- 63 ASP 127 THR 147 -1.28578
- 64 ILE 128 GLN 146 -1.75729
- 65 LEU 129 ALA 145 -1.97407
- 66 VAL 130 ILE 144 -2.11658
- 67 ASN 131 LEU 143 -1.96509
- 68 ILE 132 GLU 142 -2.01078
- 69 ASP 133 ILE 141 -2.09239
- 70 TYR 134 ASN 140 -1.89647
- 71 TYR 135 ARG 139 -1.39507
- 72 ASP 136 ALA 138 -1.47459
- 73 ILE 141 PHE 157 -0.83323
- 74 GLU 142 ALA 156 -1.37633
- 75 LEU 143 SER 155 -1.77638
- 76 ILE 144 ILE 154 -1.95346
- 77 ALA 145 ILE 153 -2.11055
- 78 GLN 146 ASN 152 -1.81439
- 79 THR 147 LYS 151 -1.36081
- 80 ASN 148 GLY 150 -1.38013
-antiparallel beta 1 1 7 16 10
-antiparallel beta 2 10 18 27 19
-antiparallel beta 3 22 30 39 31
-antiparallel beta 4 73 78 84 79
-antiparallel beta 5 80 86 135 129
-antiparallel beta 6 100 107 115 108
-antiparallel beta 7 125 136 148 137
-antiparallel beta 8 140 148 157 149
- UNRES seq:
- beta 2 8 17 11
- beta 11 19 28 20
- beta 23 31 40 32
- beta 74 79 85 80
- beta 81 87 136 130
- beta 101 108 116 109
- beta 126 137 149 138
- beta 141 149 158 150
-
-Virtual-chain energies:
-
-EVDW= -6.461829E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 7.180546E+02 WEIGHT= 1.431780D+00 (SC-p)
-EES= -2.097489E+02 WEIGHT= 4.150100D-01 (p-p)
-EBE= -2.038937E+02 WEIGHT= 3.779000D-01 (bending)
-ESC= 3.687850E+02 WEIGHT= 1.288000D-01 (SC local)
-ETORS= 5.164052E+01 WEIGHT= 1.987840D+00 (torsional)
-ETORSD= 1.524673E+01 WEIGHT= 0.000000D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -1.043151E+02 WEIGHT= 2.505260D+00 (multi-body)
-ECORR5= -4.718099E+01 WEIGHT= 2.387300D-01 (multi-body)
-ECORR6= -3.752052E+02 WEIGHT= 7.632700D-01 (multi-body)
-EELLO= -1.236299E+02 WEIGHT= 2.976870D+00 (electrostatic-local)
-ETURN3= 1.843530E+01 WEIGHT= 9.261000D-02 (turns, 3rd order)
-ETURN4= -5.868131E+00 WEIGHT= 7.917100D-01 (turns, 4th order)
-ETURN6= 1.961841E+00 WEIGHT= 1.074000D-02 (turns, 6th order)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-ETOT= -5.619638E+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 2.142 121.866 -29.411
-GLU 3 92.309 0.000 2.254 129.919 1.125
-SER 4 123.706 173.232 1.150 130.009 -143.163
-LEU 5 131.278 -164.474 1.939 162.869 -97.879
-THR 6 134.755 -145.545 1.393 165.797 1.769
-GLN 7 134.109 -177.006 2.240 132.571 -6.573
-TYR 8 128.095 -143.479 2.484 131.552 -132.130
-ILE 9 116.560 -179.930 1.776 121.282 -95.911
-PRO 10 93.433 -102.314 1.345 100.139 -95.039
-ASP 11 98.114 31.607 1.709 154.796 -10.495
-GLU 12 146.325 17.158 2.254 147.449 4.767
-PHE 13 118.033 -117.269 2.299 136.731 -17.690
-SER 14 117.683 -148.522 1.150 141.640 -159.746
-MET 15 118.457 -161.662 2.142 173.788 -86.100
-LEU 16 127.084 -156.057 1.939 164.177 -135.434
-ARG 17 137.565 -163.987 3.020 136.217 -28.067
-PHE 18 134.891 -141.693 2.299 138.580 -130.518
-GLY 19 130.768 -174.900 0.000 158.459 -118.772
-LYS 20 93.454 -71.359 2.541 138.180 -68.924
-LYS 21 94.936 -11.035 2.541 169.886 -53.786
-PHE 22 137.571 80.505 2.299 153.919 19.757
-ALA 23 128.940 -148.659 0.743 176.405 -83.906
-GLU 24 137.715 -163.696 2.254 135.723 -175.613
-ILE 25 137.298 -136.301 1.776 170.554 142.046
-LEU 26 123.279 -168.643 1.939 166.794 -16.612
-LEU 27 113.477 -149.422 1.939 160.040 -20.663
-LYS 28 122.719 -153.265 2.541 155.121 -97.074
-LEU 29 134.710 -166.563 1.939 176.418 -162.729
-HIS 30 141.546 -130.256 2.113 163.470 -172.704
-THR 31 121.243 -179.408 1.393 141.687 -75.170
-GLU 32 92.848 -88.104 2.254 125.492 -102.870
-LYS 33 94.486 4.389 2.541 146.000 -56.560
-ALA 34 133.756 77.387 0.743 146.797 -75.358
-ILE 35 116.564 -159.496 1.776 161.790 -106.276
-MET 36 133.023 -163.991 2.142 148.082 -66.184
-VAL 37 139.135 -132.783 1.410 167.055 -157.593
-TYR 38 127.716 -175.398 2.484 155.729 -16.791
-LEU 39 145.276 -131.983 1.939 137.150 -149.322
-ASN 40 114.293 -172.633 1.684 126.021 -85.875
-GLY 41 153.827 163.124 0.000 0.000 0.000
-ASP 42 110.430 -164.799 1.709 103.787 -82.780
-LEU 43 95.934 -6.636 1.939 173.034 -146.596
-GLY 44 132.458 120.754 0.000 0.000 0.000
-ALA 45 94.844 145.220 0.743 129.795 -76.416
-GLY 46 92.072 58.149 0.000 0.000 0.000
-LYS 47 93.396 88.042 2.541 168.426 171.519
-THR 48 91.724 66.168 1.393 116.263 -103.356
-THR 49 92.917 63.339 1.393 142.275 -73.412
-LEU 50 93.435 93.749 1.939 151.224 -5.097
-THR 51 92.184 66.242 1.393 123.679 -117.385
-ARG 52 91.986 104.268 3.020 62.278 -84.531
-GLY 53 105.421 31.132 0.000 0.000 0.000
-MET 54 131.988 -68.888 2.142 165.290 -118.895
-LEU 55 115.917 -167.289 1.939 138.042 -26.072
-GLN 56 94.407 58.922 2.240 122.415 155.116
-GLY 57 90.913 -136.538 0.000 0.000 0.000
-ILE 58 92.663 63.596 1.776 119.677 -85.539
-GLY 59 94.128 78.679 0.000 0.000 0.000
-HIS 60 96.473 74.978 2.113 93.574 -93.209
-GLN 61 111.359 45.957 2.240 136.202 135.822
-GLY 62 93.841 -178.130 0.000 0.000 0.000
-ASN 63 96.353 72.798 1.684 119.941 -83.472
-VAL 64 97.277 43.810 1.410 149.833 -109.633
-LYS 65 139.394 63.144 2.541 120.469 -113.189
-SER 66 95.996 -173.834 1.150 119.589 -72.479
-PRO 67 110.788 -1.290 1.345 103.536 -97.725
-THR 68 93.524 -152.661 1.393 141.994 -71.358
-TYR 69 90.759 82.455 2.484 82.102 -81.851
-THR 70 90.937 58.662 1.393 117.843 -92.094
-LEU 71 91.282 63.021 1.939 158.944 -35.606
-VAL 72 91.801 52.745 1.410 167.482 -108.669
-GLU 73 95.286 72.064 2.254 125.402 -123.151
-GLU 74 92.678 104.598 2.254 105.427 -68.245
-TYR 75 99.214 53.642 2.484 151.155 2.609
-ASN 76 142.188 143.002 1.684 176.352 159.124
-ILE 77 144.585 -155.732 1.776 163.936 -104.126
-ALA 78 140.632 -143.137 0.743 138.082 -59.486
-GLY 79 122.929 -171.533 0.000 150.051 -87.120
-LYS 80 92.585 -82.315 2.541 120.442 -52.784
-MET 81 95.315 -3.598 2.142 156.252 9.565
-ILE 82 130.571 83.241 1.776 157.616 -110.098
-TYR 83 129.665 -157.715 2.484 148.558 -81.088
-HIS 84 155.056 -162.297 2.113 168.825 -0.056
-PHE 85 131.759 -158.085 2.299 145.667 -10.782
-ASP 86 136.160 -140.328 1.709 152.384 -140.167
-LEU 87 131.000 -165.159 1.939 157.693 -172.616
-TYR 88 91.442 176.541 2.484 94.223 -79.080
-ARG 89 91.873 84.895 3.020 111.110 18.882
-LEU 90 86.981 65.103 1.939 147.175 -140.107
-ALA 91 90.034 70.270 0.743 127.551 -74.108
-ASP 92 91.345 84.040 1.709 131.573 -133.733
-PRO 93 93.567 63.007 1.345 124.066 -130.211
-GLU 94 126.418 68.525 2.254 121.397 -129.109
-GLU 95 92.374 -163.441 2.254 95.847 -70.811
-LEU 96 94.607 82.402 1.939 152.503 -7.747
-GLU 97 121.700 72.324 2.254 104.170 -85.065
-PHE 98 93.553 175.656 2.299 149.645 -132.497
-MET 99 111.046 57.683 2.142 126.825 -62.876
-GLY 100 92.995 133.287 0.000 0.000 0.000
-ILE 101 94.106 74.439 1.776 141.237 -89.593
-ARG 102 142.858 118.436 3.020 134.089 -154.412
-ASP 103 121.289 -101.406 1.709 123.565 -70.017
-TYR 104 141.549 -116.361 2.484 132.341 -133.274
-PHE 105 127.077 -163.159 2.299 150.297 -10.172
-ASN 106 138.400 -127.592 1.684 164.474 -169.615
-THR 107 135.097 -171.082 1.393 166.923 -66.677
-ASP 108 121.560 -143.880 1.709 93.478 -83.672
-SER 109 92.123 93.145 1.150 116.512 -78.048
-ILE 110 92.630 -7.618 1.776 141.933 -74.234
-CYS 111 104.209 -80.418 1.237 149.374 -92.458
-LEU 112 137.239 -174.298 1.939 176.489 -164.382
-ILE 113 132.240 -140.655 1.776 171.459 167.413
-GLU 114 127.316 -165.655 2.254 154.063 -119.606
-TRP 115 136.140 -123.519 2.605 115.536 -110.888
-SER 116 139.992 -167.310 1.150 122.897 -122.096
-GLU 117 116.886 -150.390 2.254 137.453 36.503
-LYS 118 114.238 -12.999 2.541 133.824 -107.520
-GLY 119 93.548 -98.238 0.000 0.000 0.000
-GLN 120 96.453 49.210 2.240 133.293 -24.619
-GLY 121 131.953 70.296 0.000 0.000 0.000
-ILE 122 117.356 -144.151 1.776 131.632 -98.438
-LEU 123 135.102 -93.264 1.939 176.404 -157.634
-PRO 124 114.038 -12.745 1.345 129.927 -154.016
-GLU 125 94.076 -148.439 2.254 86.328 -85.098
-ALA 126 98.323 27.758 0.743 124.849 -48.149
-ASP 127 148.428 134.569 1.709 109.508 -79.608
-ILE 128 104.505 -172.751 1.776 169.323 139.886
-LEU 129 136.301 -158.789 1.939 155.808 -79.811
-VAL 130 127.596 -152.007 1.410 165.432 -92.586
-ASN 131 139.539 -174.949 1.684 134.681 -126.867
-ILE 132 118.302 -138.130 1.776 151.586 -132.572
-ASP 133 134.940 -171.854 1.709 131.000 -26.200
-TYR 134 112.451 -152.770 2.484 152.052 138.122
-TYR 135 137.766 -163.155 2.484 149.638 -169.546
-ASP 136 142.642 -161.001 1.709 158.762 -160.943
-ASP 137 101.415 -172.433 1.709 147.888 -170.878
-ALA 138 93.001 -95.044 0.743 129.554 -76.082
-ARG 139 94.216 14.361 3.020 101.340 -33.559
-ASN 140 122.465 71.267 1.684 167.205 -176.411
-ILE 141 131.970 -165.998 1.776 148.898 23.758
-GLU 142 141.032 -172.058 2.254 130.935 19.003
-LEU 143 117.237 -143.056 1.939 158.770 152.723
-ILE 144 133.234 -170.321 1.776 162.857 97.761
-ALA 145 108.765 -152.019 0.743 149.093 -29.466
-GLN 146 127.913 -157.724 2.240 130.757 177.797
-THR 147 119.773 -159.482 1.393 137.477 -40.569
-ASN 148 136.418 -165.113 1.684 127.858 -171.031
-LEU 149 95.805 -164.318 1.939 150.982 -94.450
-GLY 150 90.688 -101.332 0.000 154.628 -28.389
-LYS 151 96.263 22.443 2.541 132.909 -126.950
-ASN 152 126.928 56.660 1.684 155.044 10.841
-ILE 153 136.839 -157.076 1.776 143.190 -95.003
-ILE 154 130.959 -169.495 1.776 170.972 -81.030
-SER 155 138.655 -146.704 1.150 150.998 -111.151
-ALA 156 119.679 -169.056 0.743 144.559 -80.438
-PHE 157 146.949 -138.504 2.299 142.339 -150.480
-SER 158 128.585 -176.047 1.150 123.787 -78.070
-ASN 159 130.177 -160.839 1.684 129.596 -155.536
-D 160 94.330 -117.585 0.000 0.000 0.000
-SUMSL return code: 4
-# of energy evaluations: 283
-# of energy evaluations/sec: 5.498
-Processor 0 is finishing work.
- Total time 51.6567340000000 sec
projects / unres.git / blobdiff